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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/rep16-827fe4d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep16-827fe4d4/inputs/seq.fa: 1 curr_seq: _UGCUCCUAGUACGAGAGGAACGGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCUCCUAGUACGAGAGGAACGGAGUG 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 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: 1 Temperature: 1.350000 Total energy: -102.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328306 (E_RNA) where: Base-Base interactions energy: -1.992 where: short stacking energy: -1.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -163.765868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.765868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.765868 (E_RNA) where: Base-Base interactions energy: -81.037 where: short stacking energy: -60.642 Base-Backbone interact. energy: -0.204 local terms energy: -82.525380 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -12.687 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -153.667647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.667647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.667647 (E_RNA) where: Base-Base interactions energy: -70.239 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.016 local terms energy: -83.413067 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -13.326 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -176.382333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.382333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.382333 (E_RNA) where: Base-Base interactions energy: -98.507 where: short stacking energy: -49.973 Base-Backbone interact. energy: -0.332 local terms energy: -77.543381 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -134.982134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.982134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.982134 (E_RNA) where: Base-Base interactions energy: -60.364 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.032 local terms energy: -74.585913 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -127.499431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.499431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.499431 (E_RNA) where: Base-Base interactions energy: -51.969 where: short stacking energy: -45.618 Base-Backbone interact. energy: -0.509 local terms energy: -75.021905 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -111.623440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623440 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -39.147 Base-Backbone interact. energy: -0.241 local terms energy: -69.000793 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -119.038705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.038705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.038705 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.049 local terms energy: -73.531725 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -103.989367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.989367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.989367 (E_RNA) where: Base-Base interactions energy: -32.722 where: short stacking energy: -29.850 Base-Backbone interact. energy: -0.082 local terms energy: -71.185255 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -104.025092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025092 (E_RNA) where: Base-Base interactions energy: -39.520 where: short stacking energy: -37.199 Base-Backbone interact. energy: -0.295 local terms energy: -64.210269 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -6.395 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -101.995731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.995731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.995731 (E_RNA) where: Base-Base interactions energy: -38.823 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.375 local terms energy: -62.797363 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -160.156893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.156893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.156893 (E_RNA) where: Base-Base interactions energy: -70.839 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.015 local terms energy: -89.302312 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -240.156186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.156186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.156186 (E_RNA) where: Base-Base interactions energy: -156.661 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.433 local terms energy: -83.062812 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -175.655697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.655697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.655697 (E_RNA) where: Base-Base interactions energy: -96.625 where: short stacking energy: -69.432 Base-Backbone interact. energy: 1.102 local terms energy: -80.132373 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -164.965997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.965997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.965997 (E_RNA) where: Base-Base interactions energy: -97.595 where: short stacking energy: -59.618 Base-Backbone interact. energy: -1.120 local terms energy: -66.251073 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -140.122765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.122765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.122765 (E_RNA) where: Base-Base interactions energy: -69.706 where: short stacking energy: -53.786 Base-Backbone interact. energy: 0.041 local terms energy: -70.457639 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -166.006658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.006658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.006658 (E_RNA) where: Base-Base interactions energy: -96.627 where: short stacking energy: -57.561 Base-Backbone interact. energy: -0.109 local terms energy: -69.271384 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -130.586930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.586930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.586930 (E_RNA) where: Base-Base interactions energy: -59.133 where: short stacking energy: -45.861 Base-Backbone interact. energy: -0.237 local terms energy: -71.216752 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -9.383 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -108.270157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.270157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.270157 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -42.252 Base-Backbone interact. energy: 0.916 local terms energy: -66.219134 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -9.696 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -100.758603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.758603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.758603 (E_RNA) where: Base-Base interactions energy: -43.148 where: short stacking energy: -28.030 Base-Backbone interact. energy: 0.195 local terms energy: -57.805567 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -90.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.737647 (E_RNA) where: Base-Base interactions energy: -31.004 where: short stacking energy: -28.410 Base-Backbone interact. energy: -0.034 local terms energy: -59.698906 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -243.531144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.531144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.531144 (E_RNA) where: Base-Base interactions energy: -156.791 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.285 local terms energy: -86.455182 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -187.704826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.704826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.704826 (E_RNA) where: Base-Base interactions energy: -104.963 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.274 local terms energy: -82.468055 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -13.891 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -190.804910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.804910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.804910 (E_RNA) where: Base-Base interactions energy: -112.572 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.209 local terms energy: -78.023726 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -200.599875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.599875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599875 (E_RNA) where: Base-Base interactions energy: -120.234 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.281 local terms energy: -80.085342 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -191.421558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.421558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.421558 (E_RNA) where: Base-Base interactions energy: -106.034 where: short stacking energy: -70.394 Base-Backbone interact. energy: -0.003 local terms energy: -85.384863 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -135.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.562547 (E_RNA) where: Base-Base interactions energy: -73.409 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.602 local terms energy: -61.551854 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.753 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -133.696364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.696364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.696364 (E_RNA) where: Base-Base interactions energy: -56.908 where: short stacking energy: -56.908 Base-Backbone interact. energy: -0.068 local terms energy: -76.721013 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -120.081284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.081284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.081284 (E_RNA) where: Base-Base interactions energy: -53.474 where: short stacking energy: -39.255 Base-Backbone interact. energy: 0.562 local terms energy: -67.168959 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -92.470633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.470633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.470633 (E_RNA) where: Base-Base interactions energy: -54.106 where: short stacking energy: -30.926 Base-Backbone interact. energy: -0.209 local terms energy: -38.155865 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: 1.026 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -99.942636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.942636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.942636 (E_RNA) where: Base-Base interactions energy: -34.269 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.528 local terms energy: -65.145966 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -226.358198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358198 (E_RNA) where: Base-Base interactions energy: -132.328 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.432 local terms energy: -93.598768 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -210.064886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.064886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.064886 (E_RNA) where: Base-Base interactions energy: -124.096 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.114 local terms energy: -85.855341 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -177.652557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.652557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.652557 (E_RNA) where: Base-Base interactions energy: -101.031 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.012 local terms energy: -76.609514 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -205.890636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.890636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.890636 (E_RNA) where: Base-Base interactions energy: -124.994 where: short stacking energy: -66.511 Base-Backbone interact. energy: -0.008 local terms energy: -80.888546 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -185.854637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.854637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.854637 (E_RNA) where: Base-Base interactions energy: -113.857 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.912 local terms energy: -71.085458 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -132.850321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.850321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.850321 (E_RNA) where: Base-Base interactions energy: -64.840 where: short stacking energy: -49.072 Base-Backbone interact. energy: 0.115 local terms energy: -68.125325 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -8.786 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -183.323517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.323517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.323517 (E_RNA) where: Base-Base interactions energy: -111.795 where: short stacking energy: -43.209 Base-Backbone interact. energy: 0.209 local terms energy: -71.737527 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -117.767102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767102 (E_RNA) where: Base-Base interactions energy: -52.502 where: short stacking energy: -37.769 Base-Backbone interact. energy: -0.257 local terms energy: -65.007514 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -13.914 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -107.445663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.445663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.445663 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -32.679 Base-Backbone interact. energy: -0.155 local terms energy: -69.548482 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -102.576524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.576524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.576524 (E_RNA) where: Base-Base interactions energy: -51.669 where: short stacking energy: -20.743 Base-Backbone interact. energy: -0.453 local terms energy: -50.454878 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -1.213 tors. eta vs tors. theta energy: 1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -218.632106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.632106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.632106 (E_RNA) where: Base-Base interactions energy: -126.884 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.538 local terms energy: -91.210086 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -15.358 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -226.659761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.659761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.659761 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -63.240 Base-Backbone interact. energy: -1.889 local terms energy: -78.883322 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -209.981331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.981331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.981331 (E_RNA) where: Base-Base interactions energy: -137.999 where: short stacking energy: -58.704 Base-Backbone interact. energy: 0.600 local terms energy: -72.582949 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -6.952 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -202.948221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.948221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.948221 (E_RNA) where: Base-Base interactions energy: -118.978 where: short stacking energy: -65.195 Base-Backbone interact. energy: -1.458 local terms energy: -82.512408 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -10.354 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -146.071542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.071542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.071542 (E_RNA) where: Base-Base interactions energy: -62.542 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.025 local terms energy: -83.504496 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -13.926 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -184.752151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.752151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.752151 (E_RNA) where: Base-Base interactions energy: -115.364 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.321 local terms energy: -69.066908 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -191.296452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.296452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.296452 (E_RNA) where: Base-Base interactions energy: -130.559 where: short stacking energy: -57.664 Base-Backbone interact. energy: -0.681 local terms energy: -60.056399 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -107.413636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.413636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.413636 (E_RNA) where: Base-Base interactions energy: -43.269 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.218 local terms energy: -63.927343 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -92.666339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.666339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.666339 (E_RNA) where: Base-Base interactions energy: -29.570 where: short stacking energy: -21.125 Base-Backbone interact. energy: -0.356 local terms energy: -62.741101 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -99.700541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.700541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700541 (E_RNA) where: Base-Base interactions energy: -42.305 where: short stacking energy: -23.952 Base-Backbone interact. energy: -0.301 local terms energy: -57.094724 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -241.011428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.011428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.011428 (E_RNA) where: Base-Base interactions energy: -140.074 where: short stacking energy: -86.825 Base-Backbone interact. energy: -1.967 local terms energy: -98.970227 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -24.120 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -225.705166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.705166 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.188 local terms energy: -83.004082 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -235.821365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.821365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.821365 (E_RNA) where: Base-Base interactions energy: -152.740 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.793 local terms energy: -82.288332 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -191.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.994823 (E_RNA) where: Base-Base interactions energy: -119.533 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.188 local terms energy: -72.274376 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -133.652809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.652809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.652809 (E_RNA) where: Base-Base interactions energy: -55.686 where: short stacking energy: -50.659 Base-Backbone interact. energy: 0.946 local terms energy: -78.913160 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -13.181 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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -199.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.658317 (E_RNA) where: Base-Base interactions energy: -119.433 where: short stacking energy: -61.028 Base-Backbone interact. energy: -0.323 local terms energy: -79.902270 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -149.563910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.563910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.563910 (E_RNA) where: Base-Base interactions energy: -76.875 where: short stacking energy: -47.972 Base-Backbone interact. energy: 1.494 local terms energy: -74.182723 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -10.337 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: 7 Temperature: 1.250000 Total energy: -97.596523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.596523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.596523 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.285 local terms energy: -65.528712 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: 0.185 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -117.511585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.511585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.511585 (E_RNA) where: Base-Base interactions energy: -56.569 where: short stacking energy: -35.403 Base-Backbone interact. energy: -0.252 local terms energy: -60.690742 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -6.112 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -99.132305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.132305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.132305 (E_RNA) where: Base-Base interactions energy: -32.530 where: short stacking energy: -32.395 Base-Backbone interact. energy: -0.201 local terms energy: -66.400918 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -8.875 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -233.468543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.468543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.468543 (E_RNA) where: Base-Base interactions energy: -147.828 where: short stacking energy: -57.127 Base-Backbone interact. energy: 0.372 local terms energy: -86.013360 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -216.857892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.857892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.857892 (E_RNA) where: Base-Base interactions energy: -129.353 where: short stacking energy: -72.834 Base-Backbone interact. energy: -0.129 local terms energy: -87.376373 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -252.717220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.717220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.717220 (E_RNA) where: Base-Base interactions energy: -159.290 where: short stacking energy: -82.443 Base-Backbone interact. energy: -0.001 local terms energy: -93.425678 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -201.582238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.582238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.582238 (E_RNA) where: Base-Base interactions energy: -130.822 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.117 local terms energy: -70.642673 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -227.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.938898 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -73.433 Base-Backbone interact. energy: -0.339 local terms energy: -80.352993 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -19.853 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -122.994457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.994457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.994457 (E_RNA) where: Base-Base interactions energy: -52.614 where: short stacking energy: -47.068 Base-Backbone interact. energy: -0.123 local terms energy: -70.257326 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.512 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -111.761752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761752 (E_RNA) where: Base-Base interactions energy: -43.401 where: short stacking energy: -42.889 Base-Backbone interact. energy: -0.060 local terms energy: -68.301216 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -107.335706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.335706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.335706 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -29.088 Base-Backbone interact. energy: -1.228 local terms energy: -58.357352 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -10.217 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -97.129838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.129838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129838 (E_RNA) where: Base-Base interactions energy: -48.015 where: short stacking energy: -31.633 Base-Backbone interact. energy: -0.336 local terms energy: -48.778657 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: 5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -105.154906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.154906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.154906 (E_RNA) where: Base-Base interactions energy: -55.001 where: short stacking energy: -35.702 Base-Backbone interact. energy: 0.329 local terms energy: -50.482644 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -7.545 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -11.509 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -253.977430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.977430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.977430 (E_RNA) where: Base-Base interactions energy: -166.281 where: short stacking energy: -72.150 Base-Backbone interact. energy: -1.323 local terms energy: -86.373422 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -265.486989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.486989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.486989 (E_RNA) where: Base-Base interactions energy: -164.604 where: short stacking energy: -73.661 Base-Backbone interact. energy: -0.457 local terms energy: -100.425265 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -19.625 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -229.066860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.066860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.066860 (E_RNA) where: Base-Base interactions energy: -138.525 where: short stacking energy: -81.761 Base-Backbone interact. energy: -2.386 local terms energy: -88.156252 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.698 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -268.351294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.351294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.351294 (E_RNA) where: Base-Base interactions energy: -187.118 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.467 local terms energy: -80.766068 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -23.006 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.314632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.314632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.314632 (E_RNA) where: Base-Base interactions energy: -119.935 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.571 local terms energy: -82.808300 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -9.517 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -177.751766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.751766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.751766 (E_RNA) where: Base-Base interactions energy: -107.752 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.137 local terms energy: -69.862993 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -116.352817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.352817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.352817 (E_RNA) where: Base-Base interactions energy: -44.068 where: short stacking energy: -44.068 Base-Backbone interact. energy: -0.002 local terms energy: -72.282373 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -9.614 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -119.738747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738747 (E_RNA) where: Base-Base interactions energy: -53.290 where: short stacking energy: -51.098 Base-Backbone interact. energy: -0.407 local terms energy: -66.042422 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -10.062 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: 9 Temperature: 1.300000 Total energy: -112.023510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.023510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.023510 (E_RNA) where: Base-Base interactions energy: -45.743 where: short stacking energy: -37.881 Base-Backbone interact. energy: -0.277 local terms energy: -66.003823 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -94.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.608146 (E_RNA) where: Base-Base interactions energy: -26.451 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.087 local terms energy: -68.069996 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.298 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -261.658687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.658687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.658687 (E_RNA) where: Base-Base interactions energy: -165.676 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.672 local terms energy: -95.310124 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -14.465 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -251.869845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.869845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.869845 (E_RNA) where: Base-Base interactions energy: -167.256 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.475 local terms energy: -84.139430 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -272.911261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.911261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.911261 (E_RNA) where: Base-Base interactions energy: -185.957 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.413 local terms energy: -86.540859 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -217.333985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.333985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.333985 (E_RNA) where: Base-Base interactions energy: -131.742 where: short stacking energy: -68.657 Base-Backbone interact. energy: -0.026 local terms energy: -85.566760 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -193.022801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.022801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.022801 (E_RNA) where: Base-Base interactions energy: -117.204 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.007 local terms energy: -75.812290 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -189.784536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.784536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.784536 (E_RNA) where: Base-Base interactions energy: -112.285 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.319 local terms energy: -77.180844 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -109.962573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.962573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.962573 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.346 local terms energy: -61.093070 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -14.525 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -105.923906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923906 (E_RNA) where: Base-Base interactions energy: -35.774 where: short stacking energy: -35.115 Base-Backbone interact. energy: -0.334 local terms energy: -69.815205 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -102.097599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.097599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.097599 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.224 local terms energy: -62.265244 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -5.092 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -90.441730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.441730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.441730 (E_RNA) where: Base-Base interactions energy: -31.668 where: short stacking energy: -29.466 Base-Backbone interact. energy: -0.274 local terms energy: -58.499556 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.236 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -257.975934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.975934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.975934 (E_RNA) where: Base-Base interactions energy: -172.648 where: short stacking energy: -87.036 Base-Backbone interact. energy: 0.270 local terms energy: -85.597667 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -13.902 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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -282.809994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.809994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.809994 (E_RNA) where: Base-Base interactions energy: -189.314 where: short stacking energy: -79.516 Base-Backbone interact. energy: -0.680 local terms energy: -92.815438 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.395 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -245.367644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.367644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.367644 (E_RNA) where: Base-Base interactions energy: -156.998 where: short stacking energy: -67.912 Base-Backbone interact. energy: -0.214 local terms energy: -88.155580 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -22.642 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -206.071250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.071250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.071250 (E_RNA) where: Base-Base interactions energy: -114.870 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.002 local terms energy: -91.199346 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -197.988824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.988824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.988824 (E_RNA) where: Base-Base interactions energy: -122.848 where: short stacking energy: -67.120 Base-Backbone interact. energy: -0.075 local terms energy: -75.065847 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -203.833698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.833698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.833698 (E_RNA) where: Base-Base interactions energy: -115.197 where: short stacking energy: -63.989 Base-Backbone interact. energy: -0.030 local terms energy: -88.606959 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -108.476913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.476913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.476913 (E_RNA) where: Base-Base interactions energy: -50.235 where: short stacking energy: -34.582 Base-Backbone interact. energy: -0.412 local terms energy: -57.829293 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -5.516 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -113.542099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.542099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.542099 (E_RNA) where: Base-Base interactions energy: -49.345 where: short stacking energy: -30.411 Base-Backbone interact. energy: 0.533 local terms energy: -64.730123 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -121.678365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.678365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.678365 (E_RNA) where: Base-Base interactions energy: -54.067 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.341 local terms energy: -67.271046 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -8.732 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -131.899657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.899657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.899657 (E_RNA) where: Base-Base interactions energy: -66.523 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.723 local terms energy: -64.653625 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -306.935543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.935543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.935543 (E_RNA) where: Base-Base interactions energy: -206.304 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.046 local terms energy: -100.585485 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -242.243509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.243509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.243509 (E_RNA) where: Base-Base interactions energy: -154.471 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.304 local terms energy: -87.467830 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -237.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.406473 (E_RNA) where: Base-Base interactions energy: -146.134 where: short stacking energy: -64.138 Base-Backbone interact. energy: -0.786 local terms energy: -90.486320 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.394 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -186.446426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.446426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.446426 (E_RNA) where: Base-Base interactions energy: -105.869 where: short stacking energy: -55.180 Base-Backbone interact. energy: -0.004 local terms energy: -80.573457 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -185.156596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.156596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.156596 (E_RNA) where: Base-Base interactions energy: -112.540 where: short stacking energy: -66.357 Base-Backbone interact. energy: 0.727 local terms energy: -73.343175 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -12.125 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: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -214.153557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.153557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.153557 (E_RNA) where: Base-Base interactions energy: -133.252 where: short stacking energy: -68.375 Base-Backbone interact. energy: -0.108 local terms energy: -80.793408 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -123.790470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.790470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.790470 (E_RNA) where: Base-Base interactions energy: -60.315 where: short stacking energy: -41.385 Base-Backbone interact. energy: -0.424 local terms energy: -63.051613 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -102.553009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.553009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.553009 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.055 local terms energy: -60.521575 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -4.719 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -101.266857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.266857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.266857 (E_RNA) where: Base-Base interactions energy: -49.765 where: short stacking energy: -34.232 Base-Backbone interact. energy: 0.581 local terms energy: -52.082337 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -93.792703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.792703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.792703 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.229 local terms energy: -48.399526 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -321.044242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.044242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.044242 (E_RNA) where: Base-Base interactions energy: -223.174 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.098 local terms energy: -97.772322 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -12.617 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -241.068615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.068615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.068615 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -83.573 Base-Backbone interact. energy: 0.886 local terms energy: -88.878115 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -12.328 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -229.168331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.168331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.168331 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.950 local terms energy: -80.747158 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -11.306 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -203.606104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.606104 (E_RNA) where: Base-Base interactions energy: -123.217 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.752 local terms energy: -79.637493 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -183.262723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.262723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.262723 (E_RNA) where: Base-Base interactions energy: -107.615 where: short stacking energy: -59.243 Base-Backbone interact. energy: -0.250 local terms energy: -75.397630 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -205.842799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.842799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.842799 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -57.659 Base-Backbone interact. energy: -1.513 local terms energy: -71.782371 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -12.473 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -113.822817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.822817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.822817 (E_RNA) where: Base-Base interactions energy: -49.427 where: short stacking energy: -44.140 Base-Backbone interact. energy: -0.006 local terms energy: -64.390014 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -108.967136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.967136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.967136 (E_RNA) where: Base-Base interactions energy: -55.753 where: short stacking energy: -38.866 Base-Backbone interact. energy: 0.775 local terms energy: -53.989659 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -104.359225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.359225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.359225 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -35.774 Base-Backbone interact. energy: 1.321 local terms energy: -61.606338 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -4.779 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: 13 Temperature: 1.350000 Total energy: -97.264626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.264626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.264626 (E_RNA) where: Base-Base interactions energy: -35.968 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.239 local terms energy: -61.058345 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -311.032505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.032505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.032505 (E_RNA) where: Base-Base interactions energy: -221.490 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.674 local terms energy: -88.868640 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -244.388576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.388576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.388576 (E_RNA) where: Base-Base interactions energy: -157.360 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.016 local terms energy: -87.013086 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -22.771 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -252.226279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.226279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.226279 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.565 local terms energy: -90.517200 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -215.308199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.308199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.308199 (E_RNA) where: Base-Base interactions energy: -125.493 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.244 local terms energy: -89.571661 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -222.032280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.032280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032280 (E_RNA) where: Base-Base interactions energy: -136.548 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.145 local terms energy: -85.338775 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -161.739622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.739622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.739622 (E_RNA) where: Base-Base interactions energy: -89.868 where: short stacking energy: -63.918 Base-Backbone interact. energy: 0.367 local terms energy: -72.238781 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.783 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -158.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.761955 (E_RNA) where: Base-Base interactions energy: -84.895 where: short stacking energy: -44.077 Base-Backbone interact. energy: -0.396 local terms energy: -73.471656 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -102.695031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.695031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.695031 (E_RNA) where: Base-Base interactions energy: -45.393 where: short stacking energy: -43.481 Base-Backbone interact. energy: -1.186 local terms energy: -56.115658 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -96.234895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.234895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.234895 (E_RNA) where: Base-Base interactions energy: -30.470 where: short stacking energy: -30.470 Base-Backbone interact. energy: -0.245 local terms energy: -65.519458 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -105.119874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.119874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.119874 (E_RNA) where: Base-Base interactions energy: -41.370 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.189 local terms energy: -63.560343 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -313.986114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.986114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.986114 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.009 local terms energy: -96.271986 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -258.458143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.458143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.458143 (E_RNA) where: Base-Base interactions energy: -163.904 where: short stacking energy: -76.760 Base-Backbone interact. energy: -0.686 local terms energy: -93.868303 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -233.809473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.809473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.809473 (E_RNA) where: Base-Base interactions energy: -155.850 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.441 local terms energy: -77.519135 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -23.501 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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -237.460421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.460421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.460421 (E_RNA) where: Base-Base interactions energy: -150.701 where: short stacking energy: -72.333 Base-Backbone interact. energy: 0.018 local terms energy: -86.777711 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -236.623950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.623950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.623950 (E_RNA) where: Base-Base interactions energy: -145.505 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.652 local terms energy: -90.466907 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -170.942311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.942311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.942311 (E_RNA) where: Base-Base interactions energy: -94.397 where: short stacking energy: -49.214 Base-Backbone interact. energy: -0.712 local terms energy: -75.833774 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -129.023348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.023348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.023348 (E_RNA) where: Base-Base interactions energy: -67.584 where: short stacking energy: -38.128 Base-Backbone interact. energy: -0.107 local terms energy: -61.332492 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -9.531 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -100.725730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.725730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.725730 (E_RNA) where: Base-Base interactions energy: -43.627 where: short stacking energy: -36.365 Base-Backbone interact. energy: -0.536 local terms energy: -56.562638 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: 0.958 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -94.277438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.277438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.277438 (E_RNA) where: Base-Base interactions energy: -41.994 where: short stacking energy: -40.365 Base-Backbone interact. energy: 1.357 local terms energy: -53.640159 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: 1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -117.331028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.331028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.331028 (E_RNA) where: Base-Base interactions energy: -57.822 where: short stacking energy: -27.991 Base-Backbone interact. energy: -0.170 local terms energy: -59.338523 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -7.381 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -311.384483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.384483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.384483 (E_RNA) where: Base-Base interactions energy: -210.692 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.006 local terms energy: -100.686300 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -254.741958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.741958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.741958 (E_RNA) where: Base-Base interactions energy: -166.828 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.492 local terms energy: -87.421580 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -19.946 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: 16 Temperature: 1.000000 Total energy: -229.551053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.551053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.551053 (E_RNA) where: Base-Base interactions energy: -139.969 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.138 local terms energy: -89.444570 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -20.987 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: 16 Temperature: 1.050000 Total energy: -223.706769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.706769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.706769 (E_RNA) where: Base-Base interactions energy: -141.984 where: short stacking energy: -67.668 Base-Backbone interact. energy: -0.623 local terms energy: -81.099494 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -17.851 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -221.192270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.192270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.192270 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.551 local terms energy: -80.876322 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.701 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -167.179710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.179710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.179710 (E_RNA) where: Base-Base interactions energy: -100.662 where: short stacking energy: -50.151 Base-Backbone interact. energy: -1.145 local terms energy: -65.372489 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -115.624577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.624577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.624577 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -43.263 Base-Backbone interact. energy: 0.475 local terms energy: -66.431281 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -125.330720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.330720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.330720 (E_RNA) where: Base-Base interactions energy: -65.042 where: short stacking energy: -36.888 Base-Backbone interact. energy: -0.131 local terms energy: -60.157081 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -115.146146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.146146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.146146 (E_RNA) where: Base-Base interactions energy: -56.705 where: short stacking energy: -33.247 Base-Backbone interact. energy: 1.537 local terms energy: -59.977878 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.758 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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -91.022660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.022660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.022660 (E_RNA) where: Base-Base interactions energy: -33.327 where: short stacking energy: -33.327 Base-Backbone interact. energy: -0.539 local terms energy: -57.156865 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -321.460525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.460525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.460525 (E_RNA) where: Base-Base interactions energy: -224.076 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.060 local terms energy: -97.324282 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -254.519372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.519372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.519372 (E_RNA) where: Base-Base interactions energy: -160.935 where: short stacking energy: -79.076 Base-Backbone interact. energy: -1.016 local terms energy: -92.568174 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -248.279310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.279310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.279310 (E_RNA) where: Base-Base interactions energy: -164.578 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.623 local terms energy: -83.078677 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -226.861981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.861981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.861981 (E_RNA) where: Base-Base interactions energy: -148.545 where: short stacking energy: -77.360 Base-Backbone interact. energy: -0.079 local terms energy: -78.238266 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -218.962839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.962839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.962839 (E_RNA) where: Base-Base interactions energy: -138.317 where: short stacking energy: -66.062 Base-Backbone interact. energy: -0.465 local terms energy: -80.180549 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -17.067 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -173.462258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.462258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.462258 (E_RNA) where: Base-Base interactions energy: -103.076 where: short stacking energy: -56.035 Base-Backbone interact. energy: -0.099 local terms energy: -70.287102 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -114.020688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.020688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.020688 (E_RNA) where: Base-Base interactions energy: -47.158 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.508 local terms energy: -66.355044 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -13.777 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -101.307186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.307186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.307186 (E_RNA) where: Base-Base interactions energy: -55.538 where: short stacking energy: -33.917 Base-Backbone interact. energy: 1.488 local terms energy: -47.257946 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: 5.088 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -115.678991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.678991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.678991 (E_RNA) where: Base-Base interactions energy: -51.388 where: short stacking energy: -48.938 Base-Backbone interact. energy: -0.499 local terms energy: -63.791752 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -102.081286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.081286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.081286 (E_RNA) where: Base-Base interactions energy: -30.300 where: short stacking energy: -27.500 Base-Backbone interact. energy: -0.176 local terms energy: -71.604374 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.322 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -317.003223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.003223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.003223 (E_RNA) where: Base-Base interactions energy: -219.444 where: short stacking energy: -88.009 Base-Backbone interact. energy: 1.137 local terms energy: -98.696600 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -265.268438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.268438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.268438 (E_RNA) where: Base-Base interactions energy: -173.090 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.043 local terms energy: -92.135896 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -243.007623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.007623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.007623 (E_RNA) where: Base-Base interactions energy: -158.440 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.442 local terms energy: -84.125212 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -246.906870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.906870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.906870 (E_RNA) where: Base-Base interactions energy: -157.249 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.346 local terms energy: -89.311101 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -15.185 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -174.989372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.989372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.989372 (E_RNA) where: Base-Base interactions energy: -95.873 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.812 local terms energy: -78.304016 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -12.254 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -166.788196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.788196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.788196 (E_RNA) where: Base-Base interactions energy: -103.385 where: short stacking energy: -45.613 Base-Backbone interact. energy: -0.519 local terms energy: -62.884970 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -119.836481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.836481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.836481 (E_RNA) where: Base-Base interactions energy: -49.232 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.254 local terms energy: -70.350218 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -115.725707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.725707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.725707 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -47.188 Base-Backbone interact. energy: -0.328 local terms energy: -65.005844 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -9.304 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -13.383 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -149.222587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.222587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.222587 (E_RNA) where: Base-Base interactions energy: -83.534 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.306 local terms energy: -65.382094 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -94.365529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.365529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.365529 (E_RNA) where: Base-Base interactions energy: -33.103 where: short stacking energy: -33.103 Base-Backbone interact. energy: -1.076 local terms energy: -60.185638 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -311.986612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.986612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.986612 (E_RNA) where: Base-Base interactions energy: -207.864 where: short stacking energy: -86.402 Base-Backbone interact. energy: -1.074 local terms energy: -103.047856 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -287.327924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.327924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.327924 (E_RNA) where: Base-Base interactions energy: -192.847 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.092 local terms energy: -94.388548 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -251.449327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.449327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.449327 (E_RNA) where: Base-Base interactions energy: -167.711 where: short stacking energy: -70.545 Base-Backbone interact. energy: 0.655 local terms energy: -84.393898 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.314 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -261.337938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.337938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.337938 (E_RNA) where: Base-Base interactions energy: -170.091 where: short stacking energy: -91.012 Base-Backbone interact. energy: 0.230 local terms energy: -91.477003 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -181.017605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.017605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.017605 (E_RNA) where: Base-Base interactions energy: -102.262 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.037 local terms energy: -78.718568 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -14.926 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -111.435233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.435233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.435233 (E_RNA) where: Base-Base interactions energy: -38.545 where: short stacking energy: -38.545 Base-Backbone interact. energy: -0.075 local terms energy: -72.815119 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -118.113504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.113504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.113504 (E_RNA) where: Base-Base interactions energy: -44.602 where: short stacking energy: -43.314 Base-Backbone interact. energy: 0.189 local terms energy: -73.700389 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -174.098933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.098933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.098933 (E_RNA) where: Base-Base interactions energy: -108.877 where: short stacking energy: -47.779 Base-Backbone interact. energy: -0.265 local terms energy: -64.956350 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -95.593472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.593472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.593472 (E_RNA) where: Base-Base interactions energy: -45.404 where: short stacking energy: -39.227 Base-Backbone interact. energy: -0.287 local terms energy: -49.902276 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -0.974 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -86.348302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.348302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.348302 (E_RNA) where: Base-Base interactions energy: -27.462 where: short stacking energy: -27.377 Base-Backbone interact. energy: 2.334 local terms energy: -61.220273 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -13.028 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -315.296589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.296589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.296589 (E_RNA) where: Base-Base interactions energy: -212.591 where: short stacking energy: -87.909 Base-Backbone interact. energy: -1.593 local terms energy: -101.111903 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -277.079401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.079401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.079401 (E_RNA) where: Base-Base interactions energy: -184.304 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.534 local terms energy: -92.241826 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -22.449 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: 20 Temperature: 1.000000 Total energy: -267.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.407023 (E_RNA) where: Base-Base interactions energy: -170.273 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.007 local terms energy: -97.127449 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -239.179966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.179966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.179966 (E_RNA) where: Base-Base interactions energy: -157.248 where: short stacking energy: -76.948 Base-Backbone interact. energy: -0.601 local terms energy: -81.331542 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -177.609743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.609743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.609743 (E_RNA) where: Base-Base interactions energy: -105.493 where: short stacking energy: -50.468 Base-Backbone interact. energy: 1.370 local terms energy: -73.486740 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -115.477562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.477562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.477562 (E_RNA) where: Base-Base interactions energy: -53.589 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.425 local terms energy: -61.463579 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -191.058932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.058932 (E_RNA) where: Base-Base interactions energy: -109.717 where: short stacking energy: -57.991 Base-Backbone interact. energy: -1.396 local terms energy: -79.946252 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -9.589 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: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -116.608254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.608254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.608254 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -40.435 Base-Backbone interact. energy: -0.041 local terms energy: -54.238963 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -7.411 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -101.866879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.866879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.866879 (E_RNA) where: Base-Base interactions energy: -36.073 where: short stacking energy: -33.398 Base-Backbone interact. energy: -1.243 local terms energy: -64.550212 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -8.334 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -100.257774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.257774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.257774 (E_RNA) where: Base-Base interactions energy: -39.871 where: short stacking energy: -24.642 Base-Backbone interact. energy: 2.686 local terms energy: -63.073436 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -312.501645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.501645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.501645 (E_RNA) where: Base-Base interactions energy: -208.853 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.627 local terms energy: -103.021635 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -262.270943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.270943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.270943 (E_RNA) where: Base-Base interactions energy: -171.239 where: short stacking energy: -83.891 Base-Backbone interact. energy: 0.917 local terms energy: -91.949052 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -269.333022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.333022 (E_RNA) where: Base-Base interactions energy: -169.048 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.612 local terms energy: -99.672956 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -232.252884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.252884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.252884 (E_RNA) where: Base-Base interactions energy: -147.740 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.568 local terms energy: -83.945520 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.873 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -209.528565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.528565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.528565 (E_RNA) where: Base-Base interactions energy: -126.764 where: short stacking energy: -65.165 Base-Backbone interact. energy: -0.134 local terms energy: -82.630489 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -21.619 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -191.647252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.647252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.647252 (E_RNA) where: Base-Base interactions energy: -120.163 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.185 local terms energy: -71.299194 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -17.413 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -109.512707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.512707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.512707 (E_RNA) where: Base-Base interactions energy: -46.622 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.021 local terms energy: -62.869474 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -117.549092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.549092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.549092 (E_RNA) where: Base-Base interactions energy: -54.072 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.907 local terms energy: -62.570556 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -9.691 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: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -98.696617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.696617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.696617 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -40.040 Base-Backbone interact. energy: 0.974 local terms energy: -56.437261 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -98.383472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.383472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.383472 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.302 local terms energy: -61.005532 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -3.503 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: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -319.135993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.135993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.135993 (E_RNA) where: Base-Base interactions energy: -218.771 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.561 local terms energy: -99.804742 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.265 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -280.903677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.903677 (E_RNA) where: Base-Base interactions energy: -179.466 where: short stacking energy: -96.423 Base-Backbone interact. energy: -1.089 local terms energy: -100.348562 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -267.829332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.829332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.829332 (E_RNA) where: Base-Base interactions energy: -175.637 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.401 local terms energy: -91.790986 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -21.257 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -232.492976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.492976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.492976 (E_RNA) where: Base-Base interactions energy: -148.803 where: short stacking energy: -70.906 Base-Backbone interact. energy: -1.110 local terms energy: -82.580151 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -15.095 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -214.047942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.047942 (E_RNA) where: Base-Base interactions energy: -139.389 where: short stacking energy: -58.050 Base-Backbone interact. energy: -0.336 local terms energy: -74.323660 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -184.883213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.883213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.883213 (E_RNA) where: Base-Base interactions energy: -109.553 where: short stacking energy: -49.657 Base-Backbone interact. energy: 0.560 local terms energy: -75.889724 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -113.473835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.473835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.473835 (E_RNA) where: Base-Base interactions energy: -55.002 where: short stacking energy: -28.628 Base-Backbone interact. energy: -0.815 local terms energy: -57.656608 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -99.657504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.657504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657504 (E_RNA) where: Base-Base interactions energy: -37.847 where: short stacking energy: -24.001 Base-Backbone interact. energy: -0.100 local terms energy: -61.710596 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -97.923562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.923562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.923562 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.798 local terms energy: -58.851972 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: 1.344 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: 22 Temperature: 1.350000 Total energy: -96.746631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.746631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.746631 (E_RNA) where: Base-Base interactions energy: -33.053 where: short stacking energy: -23.188 Base-Backbone interact. energy: -0.044 local terms energy: -63.649646 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -317.782116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.782116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782116 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.065 local terms energy: -105.196056 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -282.697190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.697190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.697190 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -94.747 Base-Backbone interact. energy: 0.039 local terms energy: -89.841994 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -24.735 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -266.471312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.471312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.471312 (E_RNA) where: Base-Base interactions energy: -174.751 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.002 local terms energy: -91.718998 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -11.480 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -243.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.141521 (E_RNA) where: Base-Base interactions energy: -153.336 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.710 local terms energy: -89.095953 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -213.011986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011986 (E_RNA) where: Base-Base interactions energy: -142.745 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.726 local terms energy: -69.540555 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -7.064 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -211.806742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.806742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.806742 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -63.338 Base-Backbone interact. energy: -1.432 local terms energy: -68.304740 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -153.725679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.725679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.725679 (E_RNA) where: Base-Base interactions energy: -90.349 where: short stacking energy: -48.053 Base-Backbone interact. energy: -0.199 local terms energy: -63.177289 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -3.163 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -105.459426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.459426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459426 (E_RNA) where: Base-Base interactions energy: -39.056 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.693 local terms energy: -65.711332 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -98.497805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.497805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.497805 (E_RNA) where: Base-Base interactions energy: -33.903 where: short stacking energy: -33.903 Base-Backbone interact. energy: -0.236 local terms energy: -64.358530 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -6.168 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -90.677632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.677632 (E_RNA) where: Base-Base interactions energy: -27.159 where: short stacking energy: -28.559 Base-Backbone interact. energy: -0.633 local terms energy: -62.885454 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -320.680727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.680727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.680727 (E_RNA) where: Base-Base interactions energy: -220.191 where: short stacking energy: -79.957 Base-Backbone interact. energy: -1.724 local terms energy: -98.765415 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -280.624110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.624110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.624110 (E_RNA) where: Base-Base interactions energy: -178.749 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.577 local terms energy: -101.297778 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -278.174548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.174548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.174548 (E_RNA) where: Base-Base interactions energy: -177.720 where: short stacking energy: -93.025 Base-Backbone interact. energy: -2.543 local terms energy: -97.910981 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -27.485 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -224.669524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.669524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.669524 (E_RNA) where: Base-Base interactions energy: -138.885 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.210 local terms energy: -85.574917 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -14.000 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -223.670904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.670904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.670904 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.057 local terms energy: -77.557157 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -16.451 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -201.135424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.135424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.135424 (E_RNA) where: Base-Base interactions energy: -132.871 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.703 local terms energy: -67.560827 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -6.611 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -117.710061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.710061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.710061 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -38.838 Base-Backbone interact. energy: 0.262 local terms energy: -72.732336 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -8.807 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: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -163.584148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.584148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.584148 (E_RNA) where: Base-Base interactions energy: -87.212 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.238 local terms energy: -76.134518 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -106.539198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.539198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.539198 (E_RNA) where: Base-Base interactions energy: -48.923 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.679 local terms energy: -56.937404 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -9.646 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -3.759 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -115.698760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.698760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.698760 (E_RNA) where: Base-Base interactions energy: -48.514 where: short stacking energy: -38.088 Base-Backbone interact. energy: 2.053 local terms energy: -69.237656 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -320.634089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.634089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.634089 (E_RNA) where: Base-Base interactions energy: -220.064 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.011 local terms energy: -100.558541 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -274.950563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.950563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.950563 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.001 local terms energy: -98.562902 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -262.678589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.678589 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -88.854 Base-Backbone interact. energy: 1.266 local terms energy: -95.895647 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -220.219925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.219925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.219925 (E_RNA) where: Base-Base interactions energy: -143.889 where: short stacking energy: -61.558 Base-Backbone interact. energy: -1.241 local terms energy: -75.090247 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -12.686 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -222.405303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.405303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.405303 (E_RNA) where: Base-Base interactions energy: -145.128 where: short stacking energy: -63.686 Base-Backbone interact. energy: -0.552 local terms energy: -76.725462 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -207.140149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.140149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.140149 (E_RNA) where: Base-Base interactions energy: -130.032 where: short stacking energy: -64.149 Base-Backbone interact. energy: -1.626 local terms energy: -75.482055 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -14.962 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: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -102.108727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.108727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.108727 (E_RNA) where: Base-Base interactions energy: -35.965 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.282 local terms energy: -65.861357 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -104.920328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.920328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.920328 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -43.181 Base-Backbone interact. energy: -0.520 local terms energy: -61.433507 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -5.774 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -96.871928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.871928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.871928 (E_RNA) where: Base-Base interactions energy: -30.646 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.192 local terms energy: -66.033591 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.293 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -99.810279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.810279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.810279 (E_RNA) where: Base-Base interactions energy: -36.912 where: short stacking energy: -32.005 Base-Backbone interact. energy: -0.156 local terms energy: -62.741884 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -4.089 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -315.866929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.866929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.866929 (E_RNA) where: Base-Base interactions energy: -213.960 where: short stacking energy: -97.373 Base-Backbone interact. energy: -0.275 local terms energy: -101.631240 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -25.048 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -272.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.017095 (E_RNA) where: Base-Base interactions energy: -178.042 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.008 local terms energy: -93.966639 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -261.520790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.520790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.520790 (E_RNA) where: Base-Base interactions energy: -166.204 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.009 local terms energy: -95.307732 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -233.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.195689 (E_RNA) where: Base-Base interactions energy: -145.055 where: short stacking energy: -61.218 Base-Backbone interact. energy: -0.772 local terms energy: -87.368536 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -219.798427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.798427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.798427 (E_RNA) where: Base-Base interactions energy: -140.494 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.345 local terms energy: -78.959409 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -13.306 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -216.673859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.673859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.673859 (E_RNA) where: Base-Base interactions energy: -141.677 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.427 local terms energy: -74.570689 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -8.328 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -113.711738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.711738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.711738 (E_RNA) where: Base-Base interactions energy: -40.199 where: short stacking energy: -40.299 Base-Backbone interact. energy: -0.157 local terms energy: -73.355931 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -6.825 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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -95.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.885150 (E_RNA) where: Base-Base interactions energy: -33.167 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.191 local terms energy: -62.527183 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -93.836828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.836828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.836828 (E_RNA) where: Base-Base interactions energy: -38.710 where: short stacking energy: -38.461 Base-Backbone interact. energy: -0.636 local terms energy: -54.490284 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -6.457 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -96.351849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.351849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.351849 (E_RNA) where: Base-Base interactions energy: -46.533 where: short stacking energy: -27.885 Base-Backbone interact. energy: -0.228 local terms energy: -49.590954 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: 0.392 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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -316.272813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.272813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.272813 (E_RNA) where: Base-Base interactions energy: -222.171 where: short stacking energy: -92.119 Base-Backbone interact. energy: 0.266 local terms energy: -94.367421 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -277.372501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.372501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.372501 (E_RNA) where: Base-Base interactions energy: -187.444 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.631 local terms energy: -89.297219 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -269.202431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.202431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.202431 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.125 local terms energy: -88.896283 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -21.070 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: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -232.150229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.150229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.150229 (E_RNA) where: Base-Base interactions energy: -146.261 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.157 local terms energy: -85.732803 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -16.713 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -225.877383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.877383 (E_RNA) where: Base-Base interactions energy: -142.001 where: short stacking energy: -62.907 Base-Backbone interact. energy: -0.039 local terms energy: -83.837302 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.707 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -202.156659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.156659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.156659 (E_RNA) where: Base-Base interactions energy: -129.274 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.322 local terms energy: -72.561075 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -103.926122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.926122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.926122 (E_RNA) where: Base-Base interactions energy: -45.484 where: short stacking energy: -40.349 Base-Backbone interact. energy: 0.273 local terms energy: -58.714542 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -8.969 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: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -113.166268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.166268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.166268 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -37.355 Base-Backbone interact. energy: -0.400 local terms energy: -64.858601 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -103.517759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.517759 (E_RNA) where: Base-Base interactions energy: -33.262 where: short stacking energy: -33.262 Base-Backbone interact. energy: -1.138 local terms energy: -69.118190 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -13.252 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -88.884447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.884447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.884447 (E_RNA) where: Base-Base interactions energy: -43.788 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.854 local terms energy: -44.242698 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -4.524 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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -322.532431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.532431 (E_RNA) where: Base-Base interactions energy: -220.710 where: short stacking energy: -87.846 Base-Backbone interact. energy: -1.626 local terms energy: -100.196393 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -265.907831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.907831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.907831 (E_RNA) where: Base-Base interactions energy: -167.392 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.005 local terms energy: -98.510095 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -257.793263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.793263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.793263 (E_RNA) where: Base-Base interactions energy: -168.752 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.015 local terms energy: -89.025466 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -243.378216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.378216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378216 (E_RNA) where: Base-Base interactions energy: -167.842 where: short stacking energy: -64.290 Base-Backbone interact. energy: -1.023 local terms energy: -74.513090 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -19.360 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -229.283605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.283605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.283605 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -76.479 Base-Backbone interact. energy: 0.105 local terms energy: -77.071528 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -215.635928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.635928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.635928 (E_RNA) where: Base-Base interactions energy: -145.478 where: short stacking energy: -64.716 Base-Backbone interact. energy: -0.290 local terms energy: -69.867645 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -116.178085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.178085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.178085 (E_RNA) where: Base-Base interactions energy: -53.572 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.393 local terms energy: -62.213040 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -104.207803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.207803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207803 (E_RNA) where: Base-Base interactions energy: -37.851 where: short stacking energy: -35.122 Base-Backbone interact. energy: -0.252 local terms energy: -66.104927 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -106.946385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.946385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.946385 (E_RNA) where: Base-Base interactions energy: -42.706 where: short stacking energy: -41.265 Base-Backbone interact. energy: 0.089 local terms energy: -64.329636 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -8.427 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: 28 Temperature: 1.350000 Total energy: -93.029588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.029588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.029588 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -16.886 Base-Backbone interact. energy: -0.087 local terms energy: -59.882442 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 5.840 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -316.838081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.838081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.838081 (E_RNA) where: Base-Base interactions energy: -216.591 where: short stacking energy: -93.909 Base-Backbone interact. energy: -1.375 local terms energy: -98.872321 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -285.342232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.342232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.342232 (E_RNA) where: Base-Base interactions energy: -181.995 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.284 local terms energy: -103.062930 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -26.141 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -251.794868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.794868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.794868 (E_RNA) where: Base-Base interactions energy: -153.397 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.002 local terms energy: -98.395262 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -247.126551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.126551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.126551 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.308 local terms energy: -82.492580 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -206.510174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.510174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.510174 (E_RNA) where: Base-Base interactions energy: -127.589 where: short stacking energy: -65.047 Base-Backbone interact. energy: 1.941 local terms energy: -80.862075 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -237.692542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.692542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.692542 (E_RNA) where: Base-Base interactions energy: -159.802 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.273 local terms energy: -77.616839 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -121.910586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.910586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.910586 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.235 local terms energy: -61.998213 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -9.948 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: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -104.350638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.350638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.350638 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -30.796 Base-Backbone interact. energy: -0.082 local terms energy: -63.105219 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -90.448365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.448365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.448365 (E_RNA) where: Base-Base interactions energy: -25.314 where: short stacking energy: -25.314 Base-Backbone interact. energy: -1.027 local terms energy: -64.107722 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -91.814309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.814309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.814309 (E_RNA) where: Base-Base interactions energy: -37.573 where: short stacking energy: -21.590 Base-Backbone interact. energy: -0.398 local terms energy: -53.842584 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -318.299941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.299941 (E_RNA) where: Base-Base interactions energy: -219.501 where: short stacking energy: -89.944 Base-Backbone interact. energy: -1.688 local terms energy: -97.111001 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -275.336489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.336489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.336489 (E_RNA) where: Base-Base interactions energy: -177.482 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.868 local terms energy: -96.985934 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -23.735 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -264.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.623328 (E_RNA) where: Base-Base interactions energy: -174.273 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.042 local terms energy: -90.307451 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -247.929157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.929157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.929157 (E_RNA) where: Base-Base interactions energy: -165.046 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.410 local terms energy: -82.472854 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -236.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.128033 (E_RNA) where: Base-Base interactions energy: -154.610 where: short stacking energy: -64.203 Base-Backbone interact. energy: -1.278 local terms energy: -80.240287 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -185.813780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.813780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.813780 (E_RNA) where: Base-Base interactions energy: -109.972 where: short stacking energy: -46.136 Base-Backbone interact. energy: -0.329 local terms energy: -75.512706 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -8.814 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -120.166949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.166949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.166949 (E_RNA) where: Base-Base interactions energy: -47.870 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.141 local terms energy: -72.156067 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -103.889664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.889664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.889664 (E_RNA) where: Base-Base interactions energy: -39.449 where: short stacking energy: -39.238 Base-Backbone interact. energy: -0.595 local terms energy: -63.845439 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -100.656518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.656518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.656518 (E_RNA) where: Base-Base interactions energy: -49.408 where: short stacking energy: -38.746 Base-Backbone interact. energy: 0.887 local terms energy: -52.135836 where: bonds (distance) C4'-P energy: -4.814 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -95.600206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.600206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.600206 (E_RNA) where: Base-Base interactions energy: -37.323 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.372 local terms energy: -57.906059 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -319.161130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.161130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.161130 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.181 local terms energy: -98.642606 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -26.329 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -261.677036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.677036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.677036 (E_RNA) where: Base-Base interactions energy: -162.652 where: short stacking energy: -81.014 Base-Backbone interact. energy: -1.017 local terms energy: -98.008379 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -266.929057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.929057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.929057 (E_RNA) where: Base-Base interactions energy: -166.267 where: short stacking energy: -86.039 Base-Backbone interact. energy: -1.150 local terms energy: -99.512313 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -23.766 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -245.925827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.925827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.925827 (E_RNA) where: Base-Base interactions energy: -168.592 where: short stacking energy: -69.490 Base-Backbone interact. energy: -0.687 local terms energy: -76.646801 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -15.236 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -250.374421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.374421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.374421 (E_RNA) where: Base-Base interactions energy: -163.415 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.885 local terms energy: -86.073984 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -106.947258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947258 (E_RNA) where: Base-Base interactions energy: -44.632 where: short stacking energy: -42.535 Base-Backbone interact. energy: -0.340 local terms energy: -61.974870 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -206.728884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.728884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.728884 (E_RNA) where: Base-Base interactions energy: -127.926 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.266 local terms energy: -78.537023 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -12.456 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: 31 Temperature: 1.250000 Total energy: -108.295720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.295720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.295720 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -41.201 Base-Backbone interact. energy: -0.235 local terms energy: -66.860428 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -92.891160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.891160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.891160 (E_RNA) where: Base-Base interactions energy: -32.582 where: short stacking energy: -27.878 Base-Backbone interact. energy: -0.410 local terms energy: -59.898950 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -96.343422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.343422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.343422 (E_RNA) where: Base-Base interactions energy: -32.910 where: short stacking energy: -32.902 Base-Backbone interact. energy: -0.079 local terms energy: -63.354376 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -316.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.914259 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -86.375 Base-Backbone interact. energy: 1.595 local terms energy: -101.535996 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -274.715913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.715913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.715913 (E_RNA) where: Base-Base interactions energy: -178.665 where: short stacking energy: -88.793 Base-Backbone interact. energy: -1.018 local terms energy: -95.032590 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -26.051 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: 32 Temperature: 1.000000 Total energy: -268.294429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.294429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.294429 (E_RNA) where: Base-Base interactions energy: -172.752 where: short stacking energy: -84.226 Base-Backbone interact. energy: -0.359 local terms energy: -95.183862 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -258.325414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.325414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.325414 (E_RNA) where: Base-Base interactions energy: -165.703 where: short stacking energy: -73.252 Base-Backbone interact. energy: -0.495 local terms energy: -92.126651 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -233.454584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.454584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.454584 (E_RNA) where: Base-Base interactions energy: -149.413 where: short stacking energy: -64.812 Base-Backbone interact. energy: -1.025 local terms energy: -83.017003 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -120.566339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.566339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.566339 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.823 local terms energy: -67.821307 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -186.572978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.572978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.572978 (E_RNA) where: Base-Base interactions energy: -120.920 where: short stacking energy: -47.526 Base-Backbone interact. energy: -0.157 local terms energy: -65.496146 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -114.318626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.318626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.318626 (E_RNA) where: Base-Base interactions energy: -52.851 where: short stacking energy: -36.401 Base-Backbone interact. energy: -1.283 local terms energy: -60.185380 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -98.155540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.155540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155540 (E_RNA) where: Base-Base interactions energy: -22.245 where: short stacking energy: -22.245 Base-Backbone interact. energy: -0.036 local terms energy: -75.875195 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -100.354495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.354495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.354495 (E_RNA) where: Base-Base interactions energy: -35.784 where: short stacking energy: -35.784 Base-Backbone interact. energy: 0.131 local terms energy: -64.701731 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -317.498615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.498615 (E_RNA) where: Base-Base interactions energy: -212.234 where: short stacking energy: -81.524 Base-Backbone interact. energy: -2.027 local terms energy: -103.237383 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -272.803355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.803355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.803355 (E_RNA) where: Base-Base interactions energy: -179.025 where: short stacking energy: -84.785 Base-Backbone interact. energy: -0.305 local terms energy: -93.473590 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -23.455 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -272.840463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.840463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.840463 (E_RNA) where: Base-Base interactions energy: -177.406 where: short stacking energy: -91.391 Base-Backbone interact. energy: -1.742 local terms energy: -93.692437 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -250.742962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.742962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.742962 (E_RNA) where: Base-Base interactions energy: -170.219 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.357 local terms energy: -80.167055 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -227.111961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.111961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111961 (E_RNA) where: Base-Base interactions energy: -152.956 where: short stacking energy: -71.585 Base-Backbone interact. energy: 0.876 local terms energy: -75.031980 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -193.040339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.040339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.040339 (E_RNA) where: Base-Base interactions energy: -125.675 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.102 local terms energy: -67.263840 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -124.382780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.382780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.382780 (E_RNA) where: Base-Base interactions energy: -58.361 where: short stacking energy: -44.182 Base-Backbone interact. energy: -0.108 local terms energy: -65.913311 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -4.796 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -124.986413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.986413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.986413 (E_RNA) where: Base-Base interactions energy: -63.546 where: short stacking energy: -47.504 Base-Backbone interact. energy: -0.997 local terms energy: -60.443604 where: bonds (distance) C4'-P energy: -6.626 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -90.383617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.383617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.383617 (E_RNA) where: Base-Base interactions energy: -40.711 where: short stacking energy: -36.542 Base-Backbone interact. energy: -0.170 local terms energy: -49.502137 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -1.554 tors. eta vs tors. theta energy: -2.062 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -104.609539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.609539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.609539 (E_RNA) where: Base-Base interactions energy: -32.222 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.435 local terms energy: -71.951801 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -322.885444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.885444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.885444 (E_RNA) where: Base-Base interactions energy: -215.799 where: short stacking energy: -81.628 Base-Backbone interact. energy: -1.857 local terms energy: -105.229084 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -277.078794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.078794 (E_RNA) where: Base-Base interactions energy: -178.581 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.715 local terms energy: -97.783058 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -276.940023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.940023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.940023 (E_RNA) where: Base-Base interactions energy: -180.655 where: short stacking energy: -95.556 Base-Backbone interact. energy: -0.280 local terms energy: -96.004524 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -255.544446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.544446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.544446 (E_RNA) where: Base-Base interactions energy: -171.273 where: short stacking energy: -72.515 Base-Backbone interact. energy: 0.570 local terms energy: -84.840806 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -220.575806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.575806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.575806 (E_RNA) where: Base-Base interactions energy: -142.109 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.463 local terms energy: -78.003838 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -205.278671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.278671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.278671 (E_RNA) where: Base-Base interactions energy: -127.035 where: short stacking energy: -54.308 Base-Backbone interact. energy: -2.020 local terms energy: -76.224194 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -108.930451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.930451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.930451 (E_RNA) where: Base-Base interactions energy: -36.877 where: short stacking energy: -36.877 Base-Backbone interact. energy: -0.136 local terms energy: -71.917084 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -111.388724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.388724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.388724 (E_RNA) where: Base-Base interactions energy: -44.049 where: short stacking energy: -33.398 Base-Backbone interact. energy: -0.442 local terms energy: -66.897149 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -8.958 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -96.845185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.845185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.845185 (E_RNA) where: Base-Base interactions energy: -35.833 where: short stacking energy: -29.305 Base-Backbone interact. energy: -1.651 local terms energy: -59.360439 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -10.185 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -85.881814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.881814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.881814 (E_RNA) where: Base-Base interactions energy: -29.113 where: short stacking energy: -19.342 Base-Backbone interact. energy: -0.052 local terms energy: -56.716876 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -321.786399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.786399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.786399 (E_RNA) where: Base-Base interactions energy: -217.834 where: short stacking energy: -94.149 Base-Backbone interact. energy: -2.079 local terms energy: -101.873648 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -29.669 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: 35 Temperature: 0.950000 Total energy: -279.181425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.181425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.181425 (E_RNA) where: Base-Base interactions energy: -182.023 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.578 local terms energy: -96.580652 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -239.515813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.515813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.515813 (E_RNA) where: Base-Base interactions energy: -157.790 where: short stacking energy: -73.734 Base-Backbone interact. energy: 1.477 local terms energy: -83.201842 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -247.776261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.776261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.776261 (E_RNA) where: Base-Base interactions energy: -160.502 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.739 local terms energy: -86.535247 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -217.676644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.676644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.676644 (E_RNA) where: Base-Base interactions energy: -139.501 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.405 local terms energy: -77.770827 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -13.448 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -191.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.255949 (E_RNA) where: Base-Base interactions energy: -120.721 where: short stacking energy: -54.406 Base-Backbone interact. energy: -0.449 local terms energy: -70.086476 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.274 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -111.077629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.077629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.077629 (E_RNA) where: Base-Base interactions energy: -40.312 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.311 local terms energy: -70.454175 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -107.350559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350559 (E_RNA) where: Base-Base interactions energy: -51.276 where: short stacking energy: -23.821 Base-Backbone interact. energy: -0.088 local terms energy: -55.987113 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -120.408086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.408086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.408086 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -45.049 Base-Backbone interact. energy: -0.207 local terms energy: -61.747258 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -8.512 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -92.393300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.393300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.393300 (E_RNA) where: Base-Base interactions energy: -43.609 where: short stacking energy: -33.705 Base-Backbone interact. energy: 0.650 local terms energy: -49.434786 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -321.785724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.785724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.785724 (E_RNA) where: Base-Base interactions energy: -217.902 where: short stacking energy: -96.556 Base-Backbone interact. energy: 0.450 local terms energy: -104.334129 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -274.411183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.411183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.411183 (E_RNA) where: Base-Base interactions energy: -176.476 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.018 local terms energy: -97.916939 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -22.982 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -246.394349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.394349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.394349 (E_RNA) where: Base-Base interactions energy: -157.578 where: short stacking energy: -80.902 Base-Backbone interact. energy: -0.179 local terms energy: -88.637473 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -22.497 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -247.535084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.535084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.535084 (E_RNA) where: Base-Base interactions energy: -164.777 where: short stacking energy: -72.671 Base-Backbone interact. energy: -1.837 local terms energy: -80.920678 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -213.912055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.912055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.912055 (E_RNA) where: Base-Base interactions energy: -139.522 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.214 local terms energy: -74.176313 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -219.945187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.945187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945187 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -62.314 Base-Backbone interact. energy: -1.349 local terms energy: -63.905225 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -110.902701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.902701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.902701 (E_RNA) where: Base-Base interactions energy: -44.827 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.135 local terms energy: -65.940615 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.844 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -98.908710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.908710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.908710 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -36.943 Base-Backbone interact. energy: 0.184 local terms energy: -59.494075 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -7.349 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -105.822707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.822707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.822707 (E_RNA) where: Base-Base interactions energy: -44.483 where: short stacking energy: -36.135 Base-Backbone interact. energy: 0.040 local terms energy: -61.379951 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -98.312812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.312812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.312812 (E_RNA) where: Base-Base interactions energy: -40.485 where: short stacking energy: -37.010 Base-Backbone interact. energy: -0.440 local terms energy: -57.387967 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -304.432890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.432890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.432890 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -86.008 Base-Backbone interact. energy: -0.734 local terms energy: -94.855812 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -23.609 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: 37 Temperature: 0.950000 Total energy: -279.151917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.151917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.151917 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.007 local terms energy: -91.451465 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -254.659454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.659454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.659454 (E_RNA) where: Base-Base interactions energy: -170.996 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.808 local terms energy: -82.855710 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -18.365 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -264.486188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.486188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.486188 (E_RNA) where: Base-Base interactions energy: -174.591 where: short stacking energy: -74.126 Base-Backbone interact. energy: -0.639 local terms energy: -89.256349 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.788 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -205.836599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.836599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.836599 (E_RNA) where: Base-Base interactions energy: -129.647 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.328 local terms energy: -75.861655 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -15.328 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -225.723429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.723429 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -59.450 Base-Backbone interact. energy: -0.986 local terms energy: -81.660243 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -158.647194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.647194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.647194 (E_RNA) where: Base-Base interactions energy: -88.856 where: short stacking energy: -46.888 Base-Backbone interact. energy: -1.478 local terms energy: -68.313531 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -100.824726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.824726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.824726 (E_RNA) where: Base-Base interactions energy: -42.497 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.246 local terms energy: -58.081404 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -4.017 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -103.440326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.440326 (E_RNA) where: Base-Base interactions energy: -37.175 where: short stacking energy: -37.175 Base-Backbone interact. energy: 0.116 local terms energy: -66.381797 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -6.945 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -103.732427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.732427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.732427 (E_RNA) where: Base-Base interactions energy: -49.688 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.200 local terms energy: -53.844547 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -303.983865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.983865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.983865 (E_RNA) where: Base-Base interactions energy: -206.404 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.555 local terms energy: -97.025230 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -277.764183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.764183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.764183 (E_RNA) where: Base-Base interactions energy: -180.656 where: short stacking energy: -94.485 Base-Backbone interact. energy: 0.432 local terms energy: -97.539780 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -259.282454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.282454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.282454 (E_RNA) where: Base-Base interactions energy: -172.241 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.015 local terms energy: -87.026147 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -242.805818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.805818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.805818 (E_RNA) where: Base-Base interactions energy: -156.309 where: short stacking energy: -55.416 Base-Backbone interact. energy: -1.396 local terms energy: -85.100024 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -204.089193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.089193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.089193 (E_RNA) where: Base-Base interactions energy: -132.647 where: short stacking energy: -53.622 Base-Backbone interact. energy: -1.118 local terms energy: -70.323882 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -11.868 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -223.397888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.397888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.397888 (E_RNA) where: Base-Base interactions energy: -154.173 where: short stacking energy: -62.767 Base-Backbone interact. energy: 0.337 local terms energy: -69.561833 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -172.125620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.125620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.125620 (E_RNA) where: Base-Base interactions energy: -99.510 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.308 local terms energy: -72.307630 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.752 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -114.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.808323 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -42.318 Base-Backbone interact. energy: -0.197 local terms energy: -70.996817 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -98.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.850920 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -40.154 Base-Backbone interact. energy: -0.475 local terms energy: -57.108441 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -6.074 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -97.976753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.976753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.976753 (E_RNA) where: Base-Base interactions energy: -37.461 where: short stacking energy: -32.862 Base-Backbone interact. energy: -0.624 local terms energy: -59.892024 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -3.046 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -318.850944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.850944 (E_RNA) where: Base-Base interactions energy: -225.664 where: short stacking energy: -91.135 Base-Backbone interact. energy: 1.621 local terms energy: -94.807947 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -29.098 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -274.652251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.652251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.652251 (E_RNA) where: Base-Base interactions energy: -179.987 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.641 local terms energy: -94.023977 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -278.042485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.042485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.042485 (E_RNA) where: Base-Base interactions energy: -182.329 where: short stacking energy: -96.427 Base-Backbone interact. energy: -0.031 local terms energy: -95.682197 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -26.383 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -251.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.329099 (E_RNA) where: Base-Base interactions energy: -169.381 where: short stacking energy: -70.294 Base-Backbone interact. energy: -0.545 local terms energy: -81.403141 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -15.773 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -223.038166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.038166 (E_RNA) where: Base-Base interactions energy: -146.243 where: short stacking energy: -79.762 Base-Backbone interact. energy: -0.136 local terms energy: -76.658678 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -208.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.422778 (E_RNA) where: Base-Base interactions energy: -127.735 where: short stacking energy: -66.185 Base-Backbone interact. energy: -0.259 local terms energy: -80.428648 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -191.969548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.969548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.969548 (E_RNA) where: Base-Base interactions energy: -116.893 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.697 local terms energy: -74.379688 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -14.187 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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -115.993499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.993499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.993499 (E_RNA) where: Base-Base interactions energy: -55.421 where: short stacking energy: -37.223 Base-Backbone interact. energy: -0.244 local terms energy: -60.328451 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -112.401867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.401867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.401867 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -43.129 Base-Backbone interact. energy: -1.070 local terms energy: -56.842694 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -101.845942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.845942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.845942 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.152 local terms energy: -61.475234 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -308.713746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.713746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.713746 (E_RNA) where: Base-Base interactions energy: -208.385 where: short stacking energy: -77.186 Base-Backbone interact. energy: -0.983 local terms energy: -99.345315 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -273.390125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.390125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.390125 (E_RNA) where: Base-Base interactions energy: -179.185 where: short stacking energy: -85.885 Base-Backbone interact. energy: -0.157 local terms energy: -94.048313 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -267.374459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.374459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.374459 (E_RNA) where: Base-Base interactions energy: -172.540 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.842 local terms energy: -93.991727 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.857 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -254.493463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.493463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.493463 (E_RNA) where: Base-Base interactions energy: -174.281 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.671 local terms energy: -79.541643 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -19.979 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -224.279817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.279817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.279817 (E_RNA) where: Base-Base interactions energy: -141.279 where: short stacking energy: -61.558 Base-Backbone interact. energy: -0.503 local terms energy: -82.498123 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -222.651007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.651007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.651007 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.071 local terms energy: -78.578119 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -202.961419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.961419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.961419 (E_RNA) where: Base-Base interactions energy: -129.592 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.105 local terms energy: -73.264000 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -13.830 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: 40 Temperature: 1.250000 Total energy: -96.463466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.463466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.463466 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -24.762 Base-Backbone interact. energy: 0.742 local terms energy: -45.334218 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -1.141 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -110.605551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.605551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.605551 (E_RNA) where: Base-Base interactions energy: -48.964 where: short stacking energy: -46.564 Base-Backbone interact. energy: -0.047 local terms energy: -61.595201 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -89.473678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.473678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.473678 (E_RNA) where: Base-Base interactions energy: -29.259 where: short stacking energy: -18.543 Base-Backbone interact. energy: -0.332 local terms energy: -59.882788 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: 5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -318.200618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200618 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -86.835 Base-Backbone interact. energy: -0.102 local terms energy: -100.913034 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -275.096455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.096455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.096455 (E_RNA) where: Base-Base interactions energy: -176.409 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.164 local terms energy: -98.523320 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -254.491706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.491706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.491706 (E_RNA) where: Base-Base interactions energy: -167.182 where: short stacking energy: -74.647 Base-Backbone interact. energy: -0.400 local terms energy: -86.909795 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -12.488 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -258.985838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.985838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.985838 (E_RNA) where: Base-Base interactions energy: -167.574 where: short stacking energy: -71.693 Base-Backbone interact. energy: -0.034 local terms energy: -91.378660 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -229.238178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.238178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.238178 (E_RNA) where: Base-Base interactions energy: -149.466 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.139 local terms energy: -79.633407 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -227.910801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.910801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.910801 (E_RNA) where: Base-Base interactions energy: -144.826 where: short stacking energy: -70.238 Base-Backbone interact. energy: -0.033 local terms energy: -83.051501 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.990 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -195.525851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.525851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.525851 (E_RNA) where: Base-Base interactions energy: -125.389 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.119 local terms energy: -70.017479 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -18.126 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: 41 Temperature: 1.250000 Total energy: -108.413645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.413645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.413645 (E_RNA) where: Base-Base interactions energy: -46.546 where: short stacking energy: -46.546 Base-Backbone interact. energy: -0.251 local terms energy: -61.616219 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -96.525752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.525752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.525752 (E_RNA) where: Base-Base interactions energy: -37.201 where: short stacking energy: -33.727 Base-Backbone interact. energy: 0.692 local terms energy: -60.016158 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -7.293 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -108.437082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.437082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.437082 (E_RNA) where: Base-Base interactions energy: -50.280 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.172 local terms energy: -57.984572 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -307.445136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.445136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.445136 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -85.637 Base-Backbone interact. energy: -0.061 local terms energy: -100.650827 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -279.582308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582308 (E_RNA) where: Base-Base interactions energy: -186.059 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.045 local terms energy: -93.479131 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -252.050142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.050142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.050142 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -77.134 Base-Backbone interact. energy: -1.572 local terms energy: -81.969119 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -267.712797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.712797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.712797 (E_RNA) where: Base-Base interactions energy: -165.495 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.000 local terms energy: -102.217156 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -238.950426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.950426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.950426 (E_RNA) where: Base-Base interactions energy: -148.108 where: short stacking energy: -70.712 Base-Backbone interact. energy: -0.045 local terms energy: -90.797568 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -206.906151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.906151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.906151 (E_RNA) where: Base-Base interactions energy: -135.769 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.108 local terms energy: -71.029521 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -179.442496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.442496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.442496 (E_RNA) where: Base-Base interactions energy: -115.858 where: short stacking energy: -50.149 Base-Backbone interact. energy: -0.176 local terms energy: -63.407975 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -16.526 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -107.833602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.833602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.833602 (E_RNA) where: Base-Base interactions energy: -39.906 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.718 local terms energy: -67.209859 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -103.079776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.079776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.079776 (E_RNA) where: Base-Base interactions energy: -34.415 where: short stacking energy: -34.415 Base-Backbone interact. energy: -0.037 local terms energy: -68.627929 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -103.760404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.760404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760404 (E_RNA) where: Base-Base interactions energy: -46.478 where: short stacking energy: -41.381 Base-Backbone interact. energy: -0.501 local terms energy: -56.780521 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -311.628244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.628244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.628244 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.327 local terms energy: -97.540078 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -23.341 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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -266.980626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.980626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.980626 (E_RNA) where: Base-Base interactions energy: -183.932 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.044 local terms energy: -83.004926 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -13.093 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: 43 Temperature: 1.000000 Total energy: -268.299599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.299599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.299599 (E_RNA) where: Base-Base interactions energy: -177.409 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.073 local terms energy: -90.816964 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -26.714 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -271.665647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.665647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.665647 (E_RNA) where: Base-Base interactions energy: -173.591 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.365 local terms energy: -97.709854 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -28.187 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -216.333534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.333534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.333534 (E_RNA) where: Base-Base interactions energy: -131.395 where: short stacking energy: -65.629 Base-Backbone interact. energy: 0.535 local terms energy: -85.474357 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -14.602 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -221.402697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.402697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.402697 (E_RNA) where: Base-Base interactions energy: -132.320 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.892 local terms energy: -88.190050 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -18.750 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: 43 Temperature: 1.200000 Total energy: -191.630769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.630769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.630769 (E_RNA) where: Base-Base interactions energy: -113.986 where: short stacking energy: -57.237 Base-Backbone interact. energy: 0.092 local terms energy: -77.737604 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -109.564183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.564183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.564183 (E_RNA) where: Base-Base interactions energy: -46.504 where: short stacking energy: -39.556 Base-Backbone interact. energy: -0.262 local terms energy: -62.797990 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -106.910024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.910024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.910024 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.008 local terms energy: -67.503723 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -110.141542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.141542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.141542 (E_RNA) where: Base-Base interactions energy: -54.687 where: short stacking energy: -33.488 Base-Backbone interact. energy: -0.466 local terms energy: -54.988946 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -312.105199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.105199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.105199 (E_RNA) where: Base-Base interactions energy: -212.883 where: short stacking energy: -91.595 Base-Backbone interact. energy: -2.428 local terms energy: -96.793732 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -9.445 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: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -272.081035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.081035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.081035 (E_RNA) where: Base-Base interactions energy: -178.880 where: short stacking energy: -76.890 Base-Backbone interact. energy: -0.651 local terms energy: -92.550335 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -275.054257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.054257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054257 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -86.578 Base-Backbone interact. energy: -0.008 local terms energy: -103.393101 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -247.138118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.138118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.138118 (E_RNA) where: Base-Base interactions energy: -161.777 where: short stacking energy: -76.770 Base-Backbone interact. energy: -0.417 local terms energy: -84.943600 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -18.220 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -192.191764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.191764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.191764 (E_RNA) where: Base-Base interactions energy: -119.842 where: short stacking energy: -55.145 Base-Backbone interact. energy: 0.226 local terms energy: -72.575759 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -221.310538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.310538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.310538 (E_RNA) where: Base-Base interactions energy: -135.071 where: short stacking energy: -72.830 Base-Backbone interact. energy: 1.019 local terms energy: -87.258098 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -19.465 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -186.864024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.864024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.864024 (E_RNA) where: Base-Base interactions energy: -106.235 where: short stacking energy: -57.395 Base-Backbone interact. energy: -0.036 local terms energy: -80.593228 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -112.244945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.244945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.244945 (E_RNA) where: Base-Base interactions energy: -42.851 where: short stacking energy: -31.034 Base-Backbone interact. energy: 0.516 local terms energy: -69.909943 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -99.915153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.915153 (E_RNA) where: Base-Base interactions energy: -39.377 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.199 local terms energy: -60.339290 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -94.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.074539 (E_RNA) where: Base-Base interactions energy: -38.438 where: short stacking energy: -34.143 Base-Backbone interact. energy: -0.318 local terms energy: -55.318211 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -311.375261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.375261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375261 (E_RNA) where: Base-Base interactions energy: -212.343 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.861 local terms energy: -98.170670 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.352 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -273.732664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.732664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.732664 (E_RNA) where: Base-Base interactions energy: -185.767 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.660 local terms energy: -87.306332 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -19.796 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -281.346529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.346529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.346529 (E_RNA) where: Base-Base interactions energy: -174.609 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.021 local terms energy: -106.716258 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -245.505782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.505782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.505782 (E_RNA) where: Base-Base interactions energy: -165.391 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.008 local terms energy: -80.106853 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -193.275254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.275254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.275254 (E_RNA) where: Base-Base interactions energy: -127.541 where: short stacking energy: -52.823 Base-Backbone interact. energy: 0.334 local terms energy: -66.068515 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.354 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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -252.308011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.308011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.308011 (E_RNA) where: Base-Base interactions energy: -167.704 where: short stacking energy: -81.042 Base-Backbone interact. energy: -0.327 local terms energy: -84.277654 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -178.344563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.344563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.344563 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -57.295 Base-Backbone interact. energy: 0.028 local terms energy: -61.454403 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -12.642 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -107.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.507385 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -34.088 Base-Backbone interact. energy: -0.062 local terms energy: -68.105576 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -9.127 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -101.408550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.408550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.408550 (E_RNA) where: Base-Base interactions energy: -46.258 where: short stacking energy: -40.797 Base-Backbone interact. energy: 2.415 local terms energy: -57.565453 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -9.299 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -98.697821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.697821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.697821 (E_RNA) where: Base-Base interactions energy: -42.713 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.064 local terms energy: -55.920181 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -315.265575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.265575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.265575 (E_RNA) where: Base-Base interactions energy: -223.393 where: short stacking energy: -87.875 Base-Backbone interact. energy: -1.309 local terms energy: -90.563833 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -274.410742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.410742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.410742 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.166 local terms energy: -85.847979 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -22.260 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -255.474899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.474899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.474899 (E_RNA) where: Base-Base interactions energy: -166.052 where: short stacking energy: -76.797 Base-Backbone interact. energy: -1.622 local terms energy: -87.801313 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -246.156117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.156117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.156117 (E_RNA) where: Base-Base interactions energy: -157.600 where: short stacking energy: -80.447 Base-Backbone interact. energy: 0.704 local terms energy: -89.259847 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -265.338477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.338477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.338477 (E_RNA) where: Base-Base interactions energy: -177.835 where: short stacking energy: -83.889 Base-Backbone interact. energy: -0.023 local terms energy: -87.480401 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -194.327193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.327193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.327193 (E_RNA) where: Base-Base interactions energy: -127.906 where: short stacking energy: -48.262 Base-Backbone interact. energy: 0.081 local terms energy: -66.502413 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -9.297 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -174.156981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.156981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.156981 (E_RNA) where: Base-Base interactions energy: -97.205 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.972 local terms energy: -75.979875 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -9.425 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: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -106.825749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.825749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.825749 (E_RNA) where: Base-Base interactions energy: -38.559 where: short stacking energy: -38.559 Base-Backbone interact. energy: -0.127 local terms energy: -68.140074 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -91.473437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.473437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.473437 (E_RNA) where: Base-Base interactions energy: -30.540 where: short stacking energy: -23.536 Base-Backbone interact. energy: -0.552 local terms energy: -60.381252 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: 1.397 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -91.484594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.484594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.484594 (E_RNA) where: Base-Base interactions energy: -41.026 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.229 local terms energy: -50.229192 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: 0.073 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -314.751532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.751532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.751532 (E_RNA) where: Base-Base interactions energy: -214.795 where: short stacking energy: -83.690 Base-Backbone interact. energy: -1.376 local terms energy: -98.580441 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -279.619081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.619081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.619081 (E_RNA) where: Base-Base interactions energy: -191.680 where: short stacking energy: -86.129 Base-Backbone interact. energy: -1.064 local terms energy: -86.874518 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -11.783 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -265.874175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.874175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.874175 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.883 local terms energy: -88.817136 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -283.242614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.242614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.242614 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.817 local terms energy: -81.820764 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -246.680703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.680703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.680703 (E_RNA) where: Base-Base interactions energy: -161.734 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.651 local terms energy: -84.295528 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -218.616970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.616970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.616970 (E_RNA) where: Base-Base interactions energy: -138.824 where: short stacking energy: -63.169 Base-Backbone interact. energy: 0.219 local terms energy: -80.011613 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -8.332 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -189.487239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.487239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.487239 (E_RNA) where: Base-Base interactions energy: -109.997 where: short stacking energy: -54.305 Base-Backbone interact. energy: -0.212 local terms energy: -79.278548 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -113.994310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.994310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.994310 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -38.333 Base-Backbone interact. energy: -0.014 local terms energy: -66.633129 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -111.291782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.291782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.291782 (E_RNA) where: Base-Base interactions energy: -47.201 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.119 local terms energy: -63.971705 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -100.791804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.791804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.791804 (E_RNA) where: Base-Base interactions energy: -35.737 where: short stacking energy: -31.615 Base-Backbone interact. energy: -0.681 local terms energy: -64.373170 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -276.880053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.880053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.880053 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -78.581 Base-Backbone interact. energy: -0.193 local terms energy: -93.212369 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -308.549870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.549870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.549870 (E_RNA) where: Base-Base interactions energy: -213.300 where: short stacking energy: -84.005 Base-Backbone interact. energy: -0.510 local terms energy: -94.739565 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -276.284117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.284117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.284117 (E_RNA) where: Base-Base interactions energy: -191.825 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.033 local terms energy: -84.426128 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -271.855681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.855681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.855681 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.065 local terms energy: -94.456923 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -23.601 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -213.273080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.273080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.273080 (E_RNA) where: Base-Base interactions energy: -133.172 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.385 local terms energy: -79.716132 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -225.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.105196 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -69.689 Base-Backbone interact. energy: 0.800 local terms energy: -78.676800 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -191.953145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.953145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.953145 (E_RNA) where: Base-Base interactions energy: -123.580 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.766 local terms energy: -67.606935 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -102.133273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.133273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.133273 (E_RNA) where: Base-Base interactions energy: -40.695 where: short stacking energy: -28.602 Base-Backbone interact. energy: -0.990 local terms energy: -60.448333 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -97.656485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.656485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.656485 (E_RNA) where: Base-Base interactions energy: -31.283 where: short stacking energy: -24.760 Base-Backbone interact. energy: -0.087 local terms energy: -66.286481 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -4.759 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: 48 Temperature: 1.350000 Total energy: -139.664159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.664159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.664159 (E_RNA) where: Base-Base interactions energy: -81.673 where: short stacking energy: -53.974 Base-Backbone interact. energy: 3.088 local terms energy: -61.079275 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -294.908617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.908617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.908617 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.463 local terms energy: -93.977189 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -319.182009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.182009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.182009 (E_RNA) where: Base-Base interactions energy: -228.485 where: short stacking energy: -92.157 Base-Backbone interact. energy: -0.055 local terms energy: -90.642242 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -288.562014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.562014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.562014 (E_RNA) where: Base-Base interactions energy: -194.929 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.030 local terms energy: -93.603685 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -264.062795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.062795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.062795 (E_RNA) where: Base-Base interactions energy: -177.445 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.011 local terms energy: -86.607251 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -25.375 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -240.963648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.963648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.963648 (E_RNA) where: Base-Base interactions energy: -152.464 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.636 local terms energy: -87.863940 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -221.134275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.134275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.134275 (E_RNA) where: Base-Base interactions energy: -139.674 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.048 local terms energy: -81.412662 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -182.294318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.294318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.294318 (E_RNA) where: Base-Base interactions energy: -121.674 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.281 local terms energy: -60.339983 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -3.598 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: 49 Temperature: 1.250000 Total energy: -100.498613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.498613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.498613 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -27.380 Base-Backbone interact. energy: 0.565 local terms energy: -51.514042 where: bonds (distance) C4'-P energy: -8.912 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -95.780199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.780199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.780199 (E_RNA) where: Base-Base interactions energy: -31.923 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.309 local terms energy: -63.547237 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -93.431449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.431449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.431449 (E_RNA) where: Base-Base interactions energy: -48.313 where: short stacking energy: -27.808 Base-Backbone interact. energy: -0.390 local terms energy: -44.728056 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -0.622 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -309.147128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.147128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.147128 (E_RNA) where: Base-Base interactions energy: -215.591 where: short stacking energy: -82.698 Base-Backbone interact. energy: -0.044 local terms energy: -93.512014 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -272.144741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.144741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.144741 (E_RNA) where: Base-Base interactions energy: -186.226 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.670 local terms energy: -85.248616 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -291.888567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.888567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.888567 (E_RNA) where: Base-Base interactions energy: -191.049 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.004 local terms energy: -100.835538 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -255.179076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.179076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.179076 (E_RNA) where: Base-Base interactions energy: -171.290 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.404 local terms energy: -83.484727 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -240.183260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.183260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.183260 (E_RNA) where: Base-Base interactions energy: -154.505 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.056 local terms energy: -85.622050 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -20.823 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -220.198580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.198580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.198580 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -74.281 Base-Backbone interact. energy: -0.598 local terms energy: -73.139138 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -181.409477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.409477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.409477 (E_RNA) where: Base-Base interactions energy: -113.567 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.101 local terms energy: -67.741943 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -101.240820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.240820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.240820 (E_RNA) where: Base-Base interactions energy: -49.744 where: short stacking energy: -25.352 Base-Backbone interact. energy: -0.452 local terms energy: -51.045070 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -5.374 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -101.883489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.883489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.883489 (E_RNA) where: Base-Base interactions energy: -39.238 where: short stacking energy: -33.663 Base-Backbone interact. energy: -0.473 local terms energy: -62.172676 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -91.778308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.778308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.778308 (E_RNA) where: Base-Base interactions energy: -26.786 where: short stacking energy: -26.360 Base-Backbone interact. energy: 0.788 local terms energy: -65.780299 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -314.673660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.673660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.673660 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.205 local terms energy: -102.281789 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -314.161232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.161232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.161232 (E_RNA) where: Base-Base interactions energy: -211.858 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.193 local terms energy: -102.110322 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -274.642225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.642225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.642225 (E_RNA) where: Base-Base interactions energy: -178.472 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.183 local terms energy: -95.988080 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -266.180495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.180495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.180495 (E_RNA) where: Base-Base interactions energy: -180.655 where: short stacking energy: -79.875 Base-Backbone interact. energy: -1.103 local terms energy: -84.422357 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -245.894820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.894820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.894820 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -80.943 Base-Backbone interact. energy: -0.076 local terms energy: -78.846805 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -202.467240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.467240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.467240 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -64.047 Base-Backbone interact. energy: -0.375 local terms energy: -82.606504 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -191.785662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.785662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.785662 (E_RNA) where: Base-Base interactions energy: -119.628 where: short stacking energy: -53.707 Base-Backbone interact. energy: -0.354 local terms energy: -71.803430 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -14.935 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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -100.228185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.228185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.228185 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.169 local terms energy: -57.176025 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -8.306 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -112.962189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.962189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.962189 (E_RNA) where: Base-Base interactions energy: -50.254 where: short stacking energy: -35.727 Base-Backbone interact. energy: -0.464 local terms energy: -62.243638 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -94.140968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.140968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.140968 (E_RNA) where: Base-Base interactions energy: -37.045 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.452 local terms energy: -56.643601 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -326.475548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.475548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475548 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -88.767 Base-Backbone interact. energy: -1.389 local terms energy: -96.159243 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -308.386471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.386471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.386471 (E_RNA) where: Base-Base interactions energy: -210.850 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.042 local terms energy: -97.494284 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -271.674731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.674731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.674731 (E_RNA) where: Base-Base interactions energy: -170.244 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.159 local terms energy: -101.270916 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -25.481 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -261.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.422543 (E_RNA) where: Base-Base interactions energy: -186.593 where: short stacking energy: -74.132 Base-Backbone interact. energy: 0.199 local terms energy: -75.028577 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -236.934423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.934423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.934423 (E_RNA) where: Base-Base interactions energy: -153.247 where: short stacking energy: -79.517 Base-Backbone interact. energy: 0.080 local terms energy: -83.766862 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -210.688511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.688511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.688511 (E_RNA) where: Base-Base interactions energy: -118.682 where: short stacking energy: -71.216 Base-Backbone interact. energy: 0.086 local terms energy: -92.093120 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -183.178949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.178949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.178949 (E_RNA) where: Base-Base interactions energy: -109.065 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.491 local terms energy: -73.622617 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -14.680 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: 52 Temperature: 1.250000 Total energy: -115.631552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631552 (E_RNA) where: Base-Base interactions energy: -51.677 where: short stacking energy: -45.160 Base-Backbone interact. energy: -0.277 local terms energy: -63.677488 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.107 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -98.235966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.235966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.235966 (E_RNA) where: Base-Base interactions energy: -36.028 where: short stacking energy: -32.333 Base-Backbone interact. energy: 0.066 local terms energy: -62.273111 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -90.442495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.442495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.442495 (E_RNA) where: Base-Base interactions energy: -28.337 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.200 local terms energy: -61.905935 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -7.248 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -312.665300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.665300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.665300 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -93.198 Base-Backbone interact. energy: 0.555 local terms energy: -94.615381 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -313.269925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.269925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.269925 (E_RNA) where: Base-Base interactions energy: -220.314 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.954 local terms energy: -92.002417 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -279.259971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.259971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.259971 (E_RNA) where: Base-Base interactions energy: -183.304 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.430 local terms energy: -95.525911 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -268.283091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.283091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.283091 (E_RNA) where: Base-Base interactions energy: -177.686 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.059 local terms energy: -90.537604 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -14.266 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -250.092247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.092247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.092247 (E_RNA) where: Base-Base interactions energy: -163.273 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.486 local terms energy: -86.332834 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -220.436104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.436104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.436104 (E_RNA) where: Base-Base interactions energy: -145.061 where: short stacking energy: -65.888 Base-Backbone interact. energy: -0.604 local terms energy: -74.771654 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -18.883 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -200.153988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.153988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.153988 (E_RNA) where: Base-Base interactions energy: -128.723 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.066 local terms energy: -71.365164 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -110.180032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180032 (E_RNA) where: Base-Base interactions energy: -48.861 where: short stacking energy: -49.685 Base-Backbone interact. energy: -0.030 local terms energy: -61.288514 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -9.544 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -11.440 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: 53 Temperature: 1.300000 Total energy: -89.701052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.701052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.701052 (E_RNA) where: Base-Base interactions energy: -31.910 where: short stacking energy: -33.210 Base-Backbone interact. energy: -0.253 local terms energy: -57.538393 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -92.227518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.227518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.227518 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -30.194 Base-Backbone interact. energy: -0.017 local terms energy: -60.725409 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -4.865 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -312.807336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.807336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.807336 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.520 local terms energy: -98.381005 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -299.421762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.421762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.421762 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -79.194 Base-Backbone interact. energy: -0.364 local terms energy: -92.945508 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -266.913936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.913936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.913936 (E_RNA) where: Base-Base interactions energy: -178.516 where: short stacking energy: -84.794 Base-Backbone interact. energy: -0.147 local terms energy: -88.251426 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -256.541194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.541194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.541194 (E_RNA) where: Base-Base interactions energy: -167.133 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.021 local terms energy: -89.387425 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -237.582952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.582952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.582952 (E_RNA) where: Base-Base interactions energy: -159.605 where: short stacking energy: -67.148 Base-Backbone interact. energy: -1.474 local terms energy: -76.503985 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -219.823394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.823394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.823394 (E_RNA) where: Base-Base interactions energy: -145.577 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.111 local terms energy: -74.134771 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -19.239 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -188.927877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.927877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.927877 (E_RNA) where: Base-Base interactions energy: -112.947 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.330 local terms energy: -75.650824 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -105.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.084879 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.216 local terms energy: -59.990508 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -4.909 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -102.552990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.552990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.552990 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -35.017 Base-Backbone interact. energy: 1.434 local terms energy: -63.539740 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -97.364680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.364680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.364680 (E_RNA) where: Base-Base interactions energy: -30.625 where: short stacking energy: -27.988 Base-Backbone interact. energy: -0.248 local terms energy: -66.491354 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.812 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -310.264904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.264904 (E_RNA) where: Base-Base interactions energy: -216.739 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.832 local terms energy: -92.694463 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -255.745230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.745230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.745230 (E_RNA) where: Base-Base interactions energy: -167.263 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.016 local terms energy: -88.466200 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -274.740809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.740809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.740809 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -74.473 Base-Backbone interact. energy: -0.244 local terms energy: -92.055586 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -25.365 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: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -261.533571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.533571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.533571 (E_RNA) where: Base-Base interactions energy: -165.932 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.053 local terms energy: -95.548048 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -238.173516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.173516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.173516 (E_RNA) where: Base-Base interactions energy: -163.065 where: short stacking energy: -70.625 Base-Backbone interact. energy: -0.583 local terms energy: -74.525716 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -215.069187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.069187 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.005 local terms energy: -86.268621 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -20.947 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -201.437046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.437046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437046 (E_RNA) where: Base-Base interactions energy: -117.174 where: short stacking energy: -56.285 Base-Backbone interact. energy: -0.189 local terms energy: -84.074152 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -119.191870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.191870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.191870 (E_RNA) where: Base-Base interactions energy: -60.666 where: short stacking energy: -47.868 Base-Backbone interact. energy: -0.461 local terms energy: -58.065008 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -8.492 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -150.788044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.788044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.788044 (E_RNA) where: Base-Base interactions energy: -92.035 where: short stacking energy: -51.277 Base-Backbone interact. energy: -0.335 local terms energy: -58.418738 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -87.375169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.375169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.375169 (E_RNA) where: Base-Base interactions energy: -27.254 where: short stacking energy: -25.144 Base-Backbone interact. energy: -0.137 local terms energy: -59.983688 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -319.723449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.723449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.723449 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -86.660 Base-Backbone interact. energy: -0.915 local terms energy: -100.946703 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -269.375194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.375194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.375194 (E_RNA) where: Base-Base interactions energy: -182.819 where: short stacking energy: -85.170 Base-Backbone interact. energy: -0.160 local terms energy: -86.395772 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -303.800203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.800203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.800203 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -85.640 Base-Backbone interact. energy: -1.048 local terms energy: -97.864599 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -265.682331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.682331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.682331 (E_RNA) where: Base-Base interactions energy: -170.921 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.365 local terms energy: -94.396232 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -233.107825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.107825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.107825 (E_RNA) where: Base-Base interactions energy: -145.347 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.244 local terms energy: -87.516136 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -234.263468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.263468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.263468 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -73.805 Base-Backbone interact. energy: 0.443 local terms energy: -77.170728 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -17.263 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -214.197484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.197484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.197484 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -64.599 Base-Backbone interact. energy: -0.114 local terms energy: -70.521653 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -110.047354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.047354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.047354 (E_RNA) where: Base-Base interactions energy: -49.428 where: short stacking energy: -49.428 Base-Backbone interact. energy: 0.951 local terms energy: -61.570350 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -9.760 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -159.111683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.111683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.111683 (E_RNA) where: Base-Base interactions energy: -97.954 where: short stacking energy: -56.205 Base-Backbone interact. energy: 1.476 local terms energy: -62.634280 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -9.105 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -84.208552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.208552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.208552 (E_RNA) where: Base-Base interactions energy: -26.119 where: short stacking energy: -26.119 Base-Backbone interact. energy: 0.293 local terms energy: -58.383252 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -316.991351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.991351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.991351 (E_RNA) where: Base-Base interactions energy: -220.592 where: short stacking energy: -97.568 Base-Backbone interact. energy: -1.529 local terms energy: -94.869889 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -310.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.429201 (E_RNA) where: Base-Base interactions energy: -215.080 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.009 local terms energy: -95.339888 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -272.200411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.200411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.200411 (E_RNA) where: Base-Base interactions energy: -176.973 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.166 local terms energy: -95.061306 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -251.307974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.307974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.307974 (E_RNA) where: Base-Base interactions energy: -156.679 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.100 local terms energy: -94.529477 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -245.359455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.359455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.359455 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.123 local terms energy: -90.567597 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -22.833 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -225.533257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.533257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.533257 (E_RNA) where: Base-Base interactions energy: -152.774 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.654 local terms energy: -72.105575 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.859 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -219.786643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.786643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.786643 (E_RNA) where: Base-Base interactions energy: -143.167 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.297 local terms energy: -76.322962 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -177.160193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.160193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.160193 (E_RNA) where: Base-Base interactions energy: -112.014 where: short stacking energy: -48.914 Base-Backbone interact. energy: 1.158 local terms energy: -66.303915 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -7.550 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -95.881605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.881605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.881605 (E_RNA) where: Base-Base interactions energy: -46.746 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.493 local terms energy: -48.642746 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -6.945 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: 57 Temperature: 1.350000 Total energy: -93.579406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.579406 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -35.889 Base-Backbone interact. energy: 0.723 local terms energy: -55.785971 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -10.357 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: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -318.089902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.089902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.089902 (E_RNA) where: Base-Base interactions energy: -220.757 where: short stacking energy: -88.317 Base-Backbone interact. energy: 0.973 local terms energy: -98.305917 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -321.233381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.233381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.233381 (E_RNA) where: Base-Base interactions energy: -217.084 where: short stacking energy: -96.195 Base-Backbone interact. energy: -1.994 local terms energy: -102.155246 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -249.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.416591 (E_RNA) where: Base-Base interactions energy: -158.014 where: short stacking energy: -75.100 Base-Backbone interact. energy: -0.190 local terms energy: -91.212414 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -232.722692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.722692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.722692 (E_RNA) where: Base-Base interactions energy: -146.838 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.450 local terms energy: -85.434670 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -19.513 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -249.077683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.077683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.077683 (E_RNA) where: Base-Base interactions energy: -160.133 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.049 local terms energy: -88.896177 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -23.388 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -206.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.702129 (E_RNA) where: Base-Base interactions energy: -124.964 where: short stacking energy: -58.140 Base-Backbone interact. energy: -0.463 local terms energy: -81.275251 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -11.463 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: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -217.606397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.606397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.606397 (E_RNA) where: Base-Base interactions energy: -141.884 where: short stacking energy: -70.352 Base-Backbone interact. energy: -0.367 local terms energy: -75.355608 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -13.897 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -201.088652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088652 (E_RNA) where: Base-Base interactions energy: -135.926 where: short stacking energy: -65.895 Base-Backbone interact. energy: 0.379 local terms energy: -65.541244 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.452 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -102.569178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.569178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569178 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -44.143 Base-Backbone interact. energy: -0.393 local terms energy: -57.174034 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -7.363 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: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -85.933165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.933165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.933165 (E_RNA) where: Base-Base interactions energy: -30.927 where: short stacking energy: -22.747 Base-Backbone interact. energy: -0.272 local terms energy: -54.734574 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -9.192 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -311.284183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.284183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.284183 (E_RNA) where: Base-Base interactions energy: -214.772 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.732 local terms energy: -95.779816 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -25.795 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: 59 Temperature: 0.950000 Total energy: -314.998627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998627 (E_RNA) where: Base-Base interactions energy: -216.141 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.002 local terms energy: -98.855598 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -14.093 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -265.659344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.659344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.659344 (E_RNA) where: Base-Base interactions energy: -166.182 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.110 local terms energy: -99.367369 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -26.331 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -253.252969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.252969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.252969 (E_RNA) where: Base-Base interactions energy: -155.973 where: short stacking energy: -82.839 Base-Backbone interact. energy: -1.360 local terms energy: -95.919659 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -223.419475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.419475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.419475 (E_RNA) where: Base-Base interactions energy: -141.482 where: short stacking energy: -69.781 Base-Backbone interact. energy: -0.532 local terms energy: -81.405683 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -21.667 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: 59 Temperature: 1.150000 Total energy: -228.250383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.250383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.250383 (E_RNA) where: Base-Base interactions energy: -153.131 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.619 local terms energy: -74.501048 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -22.021 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -231.036302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.036302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.036302 (E_RNA) where: Base-Base interactions energy: -160.287 where: short stacking energy: -69.535 Base-Backbone interact. energy: -0.459 local terms energy: -70.290027 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -174.757787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.757787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.757787 (E_RNA) where: Base-Base interactions energy: -117.619 where: short stacking energy: -44.161 Base-Backbone interact. energy: -0.193 local terms energy: -56.946317 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -15.581 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -118.685559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685559 (E_RNA) where: Base-Base interactions energy: -47.932 where: short stacking energy: -35.131 Base-Backbone interact. energy: -0.479 local terms energy: -70.274531 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -92.760169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.760169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.760169 (E_RNA) where: Base-Base interactions energy: -34.099 where: short stacking energy: -34.099 Base-Backbone interact. energy: 0.370 local terms energy: -59.031839 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -310.472717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.472717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.472717 (E_RNA) where: Base-Base interactions energy: -213.077 where: short stacking energy: -91.955 Base-Backbone interact. energy: -1.042 local terms energy: -96.353020 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -298.594376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.594376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.594376 (E_RNA) where: Base-Base interactions energy: -200.899 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.576 local terms energy: -97.119985 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -14.164 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -254.914123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.914123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.914123 (E_RNA) where: Base-Base interactions energy: -173.633 where: short stacking energy: -86.247 Base-Backbone interact. energy: 0.759 local terms energy: -82.040197 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -261.115559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.115559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.115559 (E_RNA) where: Base-Base interactions energy: -170.869 where: short stacking energy: -80.924 Base-Backbone interact. energy: 1.158 local terms energy: -91.404995 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -246.386325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.386325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.386325 (E_RNA) where: Base-Base interactions energy: -164.190 where: short stacking energy: -78.837 Base-Backbone interact. energy: 1.926 local terms energy: -84.121849 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -184.400424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.400424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.400424 (E_RNA) where: Base-Base interactions energy: -105.994 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.152 local terms energy: -78.253791 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -219.398420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.398420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.398420 (E_RNA) where: Base-Base interactions energy: -142.138 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.192 local terms energy: -77.068050 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -176.176096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.176096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.176096 (E_RNA) where: Base-Base interactions energy: -101.278 where: short stacking energy: -51.819 Base-Backbone interact. energy: -0.233 local terms energy: -74.664838 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -14.868 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -119.993950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.993950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.993950 (E_RNA) where: Base-Base interactions energy: -51.943 where: short stacking energy: -35.952 Base-Backbone interact. energy: -0.616 local terms energy: -67.435364 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -5.779 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -89.827169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.827169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.827169 (E_RNA) where: Base-Base interactions energy: -39.375 where: short stacking energy: -37.470 Base-Backbone interact. energy: -0.129 local terms energy: -50.323014 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -313.081421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.081421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.081421 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.686 local terms energy: -94.522231 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -310.369449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.369449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.369449 (E_RNA) where: Base-Base interactions energy: -211.260 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.715 local terms energy: -98.394748 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -27.568 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: 61 Temperature: 1.000000 Total energy: -270.957513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.957513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.957513 (E_RNA) where: Base-Base interactions energy: -171.593 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.001 local terms energy: -99.364295 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -258.315984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.315984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.315984 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.249 local terms energy: -90.585723 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -10.321 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -238.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.730376 (E_RNA) where: Base-Base interactions energy: -151.507 where: short stacking energy: -84.055 Base-Backbone interact. energy: 0.629 local terms energy: -87.852843 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -233.607783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.607783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.607783 (E_RNA) where: Base-Base interactions energy: -156.211 where: short stacking energy: -55.941 Base-Backbone interact. energy: 0.211 local terms energy: -77.607972 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.950 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -189.099220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.099220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.099220 (E_RNA) where: Base-Base interactions energy: -106.240 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.360 local terms energy: -82.499608 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -187.257467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.257467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.257467 (E_RNA) where: Base-Base interactions energy: -115.322 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.655 local terms energy: -71.280340 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -10.361 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -110.348759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.348759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.348759 (E_RNA) where: Base-Base interactions energy: -48.938 where: short stacking energy: -47.132 Base-Backbone interact. energy: -0.208 local terms energy: -61.203024 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -95.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.623185 (E_RNA) where: Base-Base interactions energy: -36.558 where: short stacking energy: -20.981 Base-Backbone interact. energy: 0.654 local terms energy: -59.718801 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.100 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -317.246789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.246789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.246789 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -92.252 Base-Backbone interact. energy: -0.434 local terms energy: -92.134135 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -298.426771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.426771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.426771 (E_RNA) where: Base-Base interactions energy: -200.010 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.001 local terms energy: -98.415918 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -12.944 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -273.947002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.947002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.947002 (E_RNA) where: Base-Base interactions energy: -174.108 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.056 local terms energy: -99.783063 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -28.924 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -266.771531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.771531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.771531 (E_RNA) where: Base-Base interactions energy: -180.767 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.102 local terms energy: -85.902314 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -249.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.999003 (E_RNA) where: Base-Base interactions energy: -165.257 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.430 local terms energy: -84.312936 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -239.769875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.769875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.769875 (E_RNA) where: Base-Base interactions energy: -155.901 where: short stacking energy: -71.345 Base-Backbone interact. energy: -0.122 local terms energy: -83.747176 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -196.917792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.917792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.917792 (E_RNA) where: Base-Base interactions energy: -114.350 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.020 local terms energy: -82.547900 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -16.206 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -175.552993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.552993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.552993 (E_RNA) where: Base-Base interactions energy: -98.982 where: short stacking energy: -52.990 Base-Backbone interact. energy: 0.205 local terms energy: -76.776729 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -11.766 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -95.914759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.914759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.914759 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.421 local terms energy: -53.540913 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -7.633 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -93.499090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.499090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.499090 (E_RNA) where: Base-Base interactions energy: -42.212 where: short stacking energy: -34.333 Base-Backbone interact. energy: 0.303 local terms energy: -51.589559 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -323.760664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.760664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760664 (E_RNA) where: Base-Base interactions energy: -224.898 where: short stacking energy: -93.889 Base-Backbone interact. energy: -0.884 local terms energy: -97.979185 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -266.379045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.379045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.379045 (E_RNA) where: Base-Base interactions energy: -172.930 where: short stacking energy: -82.041 Base-Backbone interact. energy: -0.199 local terms energy: -93.250498 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -308.486978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.486978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.486978 (E_RNA) where: Base-Base interactions energy: -210.086 where: short stacking energy: -92.725 Base-Backbone interact. energy: -1.000 local terms energy: -97.400210 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -27.845 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -266.521092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.521092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521092 (E_RNA) where: Base-Base interactions energy: -178.191 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.757 local terms energy: -87.573017 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -263.140530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.140530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.140530 (E_RNA) where: Base-Base interactions energy: -170.138 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.264 local terms energy: -92.738981 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -206.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.532470 (E_RNA) where: Base-Base interactions energy: -136.881 where: short stacking energy: -74.408 Base-Backbone interact. energy: -0.270 local terms energy: -69.381903 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -18.402 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -200.565208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.565208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.565208 (E_RNA) where: Base-Base interactions energy: -128.126 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.657 local terms energy: -71.782824 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -192.680989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.680989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.680989 (E_RNA) where: Base-Base interactions energy: -116.739 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.122 local terms energy: -75.819920 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -109.151290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.151290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.151290 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -24.433 Base-Backbone interact. energy: -0.315 local terms energy: -49.003207 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -14.484 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -118.525345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.525345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.525345 (E_RNA) where: Base-Base interactions energy: -51.045 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.535 local terms energy: -66.944785 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: 0.291 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -319.319901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.319901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.319901 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.730 local terms energy: -98.010545 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -273.670254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.670254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.670254 (E_RNA) where: Base-Base interactions energy: -178.548 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.070 local terms energy: -95.052944 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -310.803639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.803639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.803639 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -82.155 Base-Backbone interact. energy: -0.703 local terms energy: -97.130057 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.142 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -257.505239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.505239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.505239 (E_RNA) where: Base-Base interactions energy: -165.200 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.132 local terms energy: -92.173325 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -23.035 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -265.976130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.976130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.976130 (E_RNA) where: Base-Base interactions energy: -176.577 where: short stacking energy: -73.441 Base-Backbone interact. energy: -0.372 local terms energy: -89.027246 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -21.063 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -207.448746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.448746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.448746 (E_RNA) where: Base-Base interactions energy: -121.859 where: short stacking energy: -62.684 Base-Backbone interact. energy: -0.529 local terms energy: -85.060840 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -20.957 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -180.161650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.161650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.161650 (E_RNA) where: Base-Base interactions energy: -111.093 where: short stacking energy: -46.137 Base-Backbone interact. energy: -0.446 local terms energy: -68.622882 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.092 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -215.210286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.210286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.210286 (E_RNA) where: Base-Base interactions energy: -142.979 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.686 local terms energy: -71.545533 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -110.310041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.310041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310041 (E_RNA) where: Base-Base interactions energy: -60.681 where: short stacking energy: -23.119 Base-Backbone interact. energy: 0.064 local terms energy: -49.692984 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: 1.308 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -91.500488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.500488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.500488 (E_RNA) where: Base-Base interactions energy: -32.638 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.059 local terms energy: -58.803325 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -316.680276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.680276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.680276 (E_RNA) where: Base-Base interactions energy: -216.494 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.301 local terms energy: -99.884925 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -26.088 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -305.242113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.242113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.242113 (E_RNA) where: Base-Base interactions energy: -206.385 where: short stacking energy: -90.142 Base-Backbone interact. energy: -1.944 local terms energy: -96.912542 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -15.576 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -268.658826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.658826 (E_RNA) where: Base-Base interactions energy: -167.610 where: short stacking energy: -84.304 Base-Backbone interact. energy: -0.007 local terms energy: -101.042712 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -253.725882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.725882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.725882 (E_RNA) where: Base-Base interactions energy: -172.524 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.646 local terms energy: -80.556099 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -15.149 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -226.259197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.259197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.259197 (E_RNA) where: Base-Base interactions energy: -148.503 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.147 local terms energy: -77.608796 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -12.324 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -186.559507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.559507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.559507 (E_RNA) where: Base-Base interactions energy: -107.166 where: short stacking energy: -56.976 Base-Backbone interact. energy: -0.236 local terms energy: -79.156979 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -19.873 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -168.828346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.828346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.828346 (E_RNA) where: Base-Base interactions energy: -102.874 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.426 local terms energy: -65.528207 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -223.075639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.075639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.075639 (E_RNA) where: Base-Base interactions energy: -145.766 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.089 local terms energy: -77.220343 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -19.017 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -93.462791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.462791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.462791 (E_RNA) where: Base-Base interactions energy: -34.531 where: short stacking energy: -19.602 Base-Backbone interact. energy: -2.129 local terms energy: -56.802914 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -95.752086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.752086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.752086 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -36.408 Base-Backbone interact. energy: -0.511 local terms energy: -56.884719 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -313.980675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.980675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.980675 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.035 local terms energy: -98.723060 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -307.484108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.484108 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -92.272 Base-Backbone interact. energy: -0.709 local terms energy: -93.570492 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -275.634829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.634829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.634829 (E_RNA) where: Base-Base interactions energy: -175.804 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.585 local terms energy: -99.245682 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -253.684023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.684023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.684023 (E_RNA) where: Base-Base interactions energy: -177.103 where: short stacking energy: -68.912 Base-Backbone interact. energy: 0.491 local terms energy: -77.072031 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -14.846 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -226.385333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.385333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.385333 (E_RNA) where: Base-Base interactions energy: -141.792 where: short stacking energy: -71.695 Base-Backbone interact. energy: -0.070 local terms energy: -84.522933 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -173.020573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.020573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.020573 (E_RNA) where: Base-Base interactions energy: -96.056 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.214 local terms energy: -76.750779 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.221 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: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -193.541412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.541412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541412 (E_RNA) where: Base-Base interactions energy: -117.946 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.131 local terms energy: -75.463977 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -155.686403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.686403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.686403 (E_RNA) where: Base-Base interactions energy: -83.543 where: short stacking energy: -45.871 Base-Backbone interact. energy: -1.415 local terms energy: -70.727526 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -92.907042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.907042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.907042 (E_RNA) where: Base-Base interactions energy: -30.839 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.354 local terms energy: -61.713558 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -1.414 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -102.185059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.185059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.185059 (E_RNA) where: Base-Base interactions energy: -42.453 where: short stacking energy: -17.627 Base-Backbone interact. energy: -0.145 local terms energy: -59.587443 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -312.016697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.016697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.016697 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.760 local terms energy: -97.917350 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -309.044635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044635 (E_RNA) where: Base-Base interactions energy: -207.696 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.989 local terms energy: -100.359237 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.933 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -268.358613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.358613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.358613 (E_RNA) where: Base-Base interactions energy: -184.465 where: short stacking energy: -82.940 Base-Backbone interact. energy: -0.075 local terms energy: -83.818850 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -259.923208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.923208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.923208 (E_RNA) where: Base-Base interactions energy: -169.469 where: short stacking energy: -85.870 Base-Backbone interact. energy: -0.631 local terms energy: -89.822741 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -21.545 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -247.985726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.985726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.985726 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -76.274 Base-Backbone interact. energy: -1.125 local terms energy: -82.596282 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -183.532586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.532586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.532586 (E_RNA) where: Base-Base interactions energy: -115.774 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.579 local terms energy: -67.179142 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -185.066529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.066529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.066529 (E_RNA) where: Base-Base interactions energy: -127.979 where: short stacking energy: -49.796 Base-Backbone interact. energy: 0.308 local terms energy: -57.395522 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -158.878903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.878903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.878903 (E_RNA) where: Base-Base interactions energy: -94.302 where: short stacking energy: -47.219 Base-Backbone interact. energy: -0.114 local terms energy: -64.462346 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -7.374 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: 67 Temperature: 1.300000 Total energy: -97.268239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.268239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.268239 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -30.978 Base-Backbone interact. energy: -0.078 local terms energy: -63.433433 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -13.594 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -95.719502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.719502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.719502 (E_RNA) where: Base-Base interactions energy: -38.675 where: short stacking energy: -24.571 Base-Backbone interact. energy: -0.376 local terms energy: -56.668397 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -13.262 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -321.913120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.913120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.913120 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -101.961 Base-Backbone interact. energy: -0.426 local terms energy: -98.073876 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -304.011016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.011016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.011016 (E_RNA) where: Base-Base interactions energy: -207.399 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.007 local terms energy: -96.604864 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -257.741157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.741157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.741157 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -78.224 Base-Backbone interact. energy: 0.001 local terms energy: -95.362913 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -21.890 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -268.941268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.941268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.941268 (E_RNA) where: Base-Base interactions energy: -173.100 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.014 local terms energy: -95.826815 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -231.086898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.086898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.086898 (E_RNA) where: Base-Base interactions energy: -152.502 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.115 local terms energy: -78.469994 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -187.218336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.218336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.218336 (E_RNA) where: Base-Base interactions energy: -117.913 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.099 local terms energy: -69.206771 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.158 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -193.238352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.238352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.238352 (E_RNA) where: Base-Base interactions energy: -123.000 where: short stacking energy: -51.266 Base-Backbone interact. energy: 0.007 local terms energy: -70.245628 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -7.322 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -175.520149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.520149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.520149 (E_RNA) where: Base-Base interactions energy: -106.422 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.455 local terms energy: -68.643021 where: bonds (distance) C4'-P energy: -9.072 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -105.645877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.645877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.645877 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.665 local terms energy: -67.634156 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -2.082 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: 68 Temperature: 1.350000 Total energy: -90.934733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.934733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.934733 (E_RNA) where: Base-Base interactions energy: -26.419 where: short stacking energy: -25.769 Base-Backbone interact. energy: -1.173 local terms energy: -63.341993 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -318.438955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.438955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.438955 (E_RNA) where: Base-Base interactions energy: -214.358 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.347 local terms energy: -103.734312 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -26.773 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -276.261024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.261024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.261024 (E_RNA) where: Base-Base interactions energy: -185.927 where: short stacking energy: -86.762 Base-Backbone interact. energy: -0.292 local terms energy: -90.042627 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -23.657 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: 69 Temperature: 1.000000 Total energy: -302.218927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.218927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.218927 (E_RNA) where: Base-Base interactions energy: -201.047 where: short stacking energy: -87.139 Base-Backbone interact. energy: 0.333 local terms energy: -101.504245 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -266.106309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.106309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.106309 (E_RNA) where: Base-Base interactions energy: -171.256 where: short stacking energy: -88.358 Base-Backbone interact. energy: 0.740 local terms energy: -95.590927 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -210.477177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.477177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.477177 (E_RNA) where: Base-Base interactions energy: -138.331 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.480 local terms energy: -71.665635 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -189.136287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.136287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.136287 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -44.452 Base-Backbone interact. energy: -1.492 local terms energy: -71.426443 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -191.268012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.268012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.268012 (E_RNA) where: Base-Base interactions energy: -121.809 where: short stacking energy: -67.282 Base-Backbone interact. energy: -0.048 local terms energy: -69.410695 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -167.722122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.722122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.722122 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -44.082 Base-Backbone interact. energy: -0.140 local terms energy: -64.039028 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -101.544301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.544301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.544301 (E_RNA) where: Base-Base interactions energy: -38.490 where: short stacking energy: -38.035 Base-Backbone interact. energy: -0.211 local terms energy: -62.843089 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -6.611 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: 69 Temperature: 1.350000 Total energy: -92.754089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.754089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.754089 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -27.756 Base-Backbone interact. energy: 3.860 local terms energy: -55.823104 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -316.155346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.155346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.155346 (E_RNA) where: Base-Base interactions energy: -213.474 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.515 local terms energy: -102.166092 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -266.078671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.078671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.078671 (E_RNA) where: Base-Base interactions energy: -171.397 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.570 local terms energy: -94.111698 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -17.521 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -307.283102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.283102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.283102 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.636 local terms energy: -97.953506 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -258.281153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.281153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.281153 (E_RNA) where: Base-Base interactions energy: -175.104 where: short stacking energy: -89.576 Base-Backbone interact. energy: -0.493 local terms energy: -82.684648 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -252.684063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.684063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.684063 (E_RNA) where: Base-Base interactions energy: -163.657 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.549 local terms energy: -88.477922 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.505 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -179.897041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.897041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.897041 (E_RNA) where: Base-Base interactions energy: -101.022 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.194 local terms energy: -78.681418 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -173.610913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.610913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.610913 (E_RNA) where: Base-Base interactions energy: -113.245 where: short stacking energy: -39.767 Base-Backbone interact. energy: -1.403 local terms energy: -58.962842 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -16.995 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -188.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.239435 (E_RNA) where: Base-Base interactions energy: -121.299 where: short stacking energy: -51.992 Base-Backbone interact. energy: 0.021 local terms energy: -66.961217 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -109.301804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.301804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.301804 (E_RNA) where: Base-Base interactions energy: -42.534 where: short stacking energy: -42.473 Base-Backbone interact. energy: -0.158 local terms energy: -66.610571 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -13.582 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -139.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.228768 (E_RNA) where: Base-Base interactions energy: -80.846 where: short stacking energy: -25.458 Base-Backbone interact. energy: -0.125 local terms energy: -58.257832 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: 4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -320.811025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.811025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.811025 (E_RNA) where: Base-Base interactions energy: -219.771 where: short stacking energy: -91.754 Base-Backbone interact. energy: -2.000 local terms energy: -99.039591 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -310.722171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.722171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.722171 (E_RNA) where: Base-Base interactions energy: -218.779 where: short stacking energy: -91.690 Base-Backbone interact. energy: -1.279 local terms energy: -90.663733 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -25.993 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -272.593342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.593342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.593342 (E_RNA) where: Base-Base interactions energy: -177.522 where: short stacking energy: -91.409 Base-Backbone interact. energy: -0.042 local terms energy: -95.029556 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -254.930591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.930591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.930591 (E_RNA) where: Base-Base interactions energy: -171.429 where: short stacking energy: -85.636 Base-Backbone interact. energy: -0.297 local terms energy: -83.204141 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -243.970016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.970016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.970016 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -79.991 Base-Backbone interact. energy: 0.149 local terms energy: -79.886395 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -209.603815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.603815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.603815 (E_RNA) where: Base-Base interactions energy: -129.510 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.263 local terms energy: -79.831286 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -13.901 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -188.325908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.325908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.325908 (E_RNA) where: Base-Base interactions energy: -109.811 where: short stacking energy: -52.317 Base-Backbone interact. energy: -0.529 local terms energy: -77.985243 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -166.412367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.412367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.412367 (E_RNA) where: Base-Base interactions energy: -88.912 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.612 local terms energy: -76.888494 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -107.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.982970 (E_RNA) where: Base-Base interactions energy: -53.152 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.321 local terms energy: -54.510226 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -7.445 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: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -90.532416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.532416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.532416 (E_RNA) where: Base-Base interactions energy: -33.555 where: short stacking energy: -29.315 Base-Backbone interact. energy: 0.741 local terms energy: -57.718623 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -4.514 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -317.779495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.779495 (E_RNA) where: Base-Base interactions energy: -213.894 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.008 local terms energy: -103.876737 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.490 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -318.562849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.562849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.562849 (E_RNA) where: Base-Base interactions energy: -220.562 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.769 local terms energy: -97.232037 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -270.066095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.066095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.066095 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.362 local terms energy: -91.483032 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -259.859570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.859570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.859570 (E_RNA) where: Base-Base interactions energy: -169.491 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.435 local terms energy: -89.934358 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -8.661 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -211.004863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.004863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004863 (E_RNA) where: Base-Base interactions energy: -132.728 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.018 local terms energy: -78.258500 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -20.607 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -227.486124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.486124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.486124 (E_RNA) where: Base-Base interactions energy: -151.997 where: short stacking energy: -64.550 Base-Backbone interact. energy: 0.130 local terms energy: -75.619148 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -15.596 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -191.445611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.445611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.445611 (E_RNA) where: Base-Base interactions energy: -118.387 where: short stacking energy: -63.548 Base-Backbone interact. energy: -0.072 local terms energy: -72.986690 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.097 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -213.252805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.252805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.252805 (E_RNA) where: Base-Base interactions energy: -133.229 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.226 local terms energy: -79.797515 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -104.279402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.279402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.279402 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -26.269 Base-Backbone interact. energy: -0.063 local terms energy: -65.526029 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -6.540 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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -115.563343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.563343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.563343 (E_RNA) where: Base-Base interactions energy: -50.359 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.443 local terms energy: -64.761805 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -8.419 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -315.915893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.915893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.915893 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.513 local terms energy: -96.357262 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -310.703259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.703259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.703259 (E_RNA) where: Base-Base interactions energy: -211.790 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.032 local terms energy: -98.881672 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -276.105074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.105074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105074 (E_RNA) where: Base-Base interactions energy: -184.760 where: short stacking energy: -89.078 Base-Backbone interact. energy: -0.931 local terms energy: -90.413472 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -262.561743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.561743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.561743 (E_RNA) where: Base-Base interactions energy: -168.892 where: short stacking energy: -78.264 Base-Backbone interact. energy: -1.206 local terms energy: -92.464006 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.140 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -225.515974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.515974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.515974 (E_RNA) where: Base-Base interactions energy: -142.858 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.882 local terms energy: -81.775912 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -205.795109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.795109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.795109 (E_RNA) where: Base-Base interactions energy: -135.296 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.451 local terms energy: -70.047995 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -203.503371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.503371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.503371 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -58.895 Base-Backbone interact. energy: -0.232 local terms energy: -78.696195 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -168.070302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.070302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.070302 (E_RNA) where: Base-Base interactions energy: -103.554 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.223 local terms energy: -64.292840 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -11.045 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -118.916228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.916228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.916228 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -45.968 Base-Backbone interact. energy: 0.048 local terms energy: -72.996550 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -11.552 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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -93.184469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.184469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.184469 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -32.183 Base-Backbone interact. energy: 0.374 local terms energy: -56.458081 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -316.827006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.827006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.827006 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -89.683 Base-Backbone interact. energy: -1.112 local terms energy: -102.424921 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -309.757680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.757680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.757680 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -94.536 Base-Backbone interact. energy: -0.000 local terms energy: -96.041556 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -25.012 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -265.061669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.061669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.061669 (E_RNA) where: Base-Base interactions energy: -174.373 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.661 local terms energy: -90.027713 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -253.943441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.943441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.943441 (E_RNA) where: Base-Base interactions energy: -165.984 where: short stacking energy: -73.665 Base-Backbone interact. energy: -0.159 local terms energy: -87.800704 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -242.596377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.596377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.596377 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -73.084 Base-Backbone interact. energy: -0.312 local terms energy: -80.850511 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -180.473550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.473550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.473550 (E_RNA) where: Base-Base interactions energy: -102.812 where: short stacking energy: -53.490 Base-Backbone interact. energy: -1.499 local terms energy: -76.162543 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -221.496784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.496784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496784 (E_RNA) where: Base-Base interactions energy: -151.631 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.057 local terms energy: -69.808165 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -15.756 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -152.131940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.131940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.131940 (E_RNA) where: Base-Base interactions energy: -92.561 where: short stacking energy: -35.343 Base-Backbone interact. energy: -0.248 local terms energy: -59.323070 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -111.162011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.162011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.162011 (E_RNA) where: Base-Base interactions energy: -37.134 where: short stacking energy: -35.514 Base-Backbone interact. energy: -0.161 local terms energy: -73.866782 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.834 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -92.257260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.257260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.257260 (E_RNA) where: Base-Base interactions energy: -35.183 where: short stacking energy: -35.183 Base-Backbone interact. energy: 1.185 local terms energy: -58.259194 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -320.027748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.027748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.027748 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.553 local terms energy: -98.582408 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -281.201356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.201356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.201356 (E_RNA) where: Base-Base interactions energy: -187.612 where: short stacking energy: -95.963 Base-Backbone interact. energy: 0.122 local terms energy: -93.711609 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.406 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -309.195159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.195159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195159 (E_RNA) where: Base-Base interactions energy: -215.536 where: short stacking energy: -93.294 Base-Backbone interact. energy: -0.401 local terms energy: -93.258402 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.693 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -260.530959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.530959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.530959 (E_RNA) where: Base-Base interactions energy: -171.746 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.519 local terms energy: -88.266356 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -215.522543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.522543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.522543 (E_RNA) where: Base-Base interactions energy: -150.484 where: short stacking energy: -65.901 Base-Backbone interact. energy: -0.362 local terms energy: -64.676583 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -8.366 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -237.815477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.815477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.815477 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -80.536 Base-Backbone interact. energy: -0.125 local terms energy: -88.175731 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -165.290249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.290249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.290249 (E_RNA) where: Base-Base interactions energy: -90.590 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.626 local terms energy: -74.074279 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -106.122816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.122816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.122816 (E_RNA) where: Base-Base interactions energy: -48.794 where: short stacking energy: -40.628 Base-Backbone interact. energy: -0.049 local terms energy: -57.279667 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -115.291296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.291296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.291296 (E_RNA) where: Base-Base interactions energy: -49.018 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.244 local terms energy: -66.028948 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -7.126 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -95.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.617875 (E_RNA) where: Base-Base interactions energy: -42.772 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.003 local terms energy: -52.842647 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -322.578724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.578724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.578724 (E_RNA) where: Base-Base interactions energy: -218.183 where: short stacking energy: -91.152 Base-Backbone interact. energy: -1.358 local terms energy: -103.037142 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -278.582784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.582784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.582784 (E_RNA) where: Base-Base interactions energy: -181.821 where: short stacking energy: -89.518 Base-Backbone interact. energy: -0.003 local terms energy: -96.758508 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -312.905696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.905696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.905696 (E_RNA) where: Base-Base interactions energy: -214.453 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.446 local terms energy: -98.006640 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -263.657813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.657813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.657813 (E_RNA) where: Base-Base interactions energy: -175.157 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.203 local terms energy: -88.297853 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -239.219862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.219862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.219862 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -80.354 Base-Backbone interact. energy: 0.354 local terms energy: -80.256208 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -212.547002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.547002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.547002 (E_RNA) where: Base-Base interactions energy: -136.425 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.634 local terms energy: -75.487328 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -175.906994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.906994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.906994 (E_RNA) where: Base-Base interactions energy: -103.400 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.909 local terms energy: -71.597917 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.860 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -99.120551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.120551 (E_RNA) where: Base-Base interactions energy: -36.032 where: short stacking energy: -32.100 Base-Backbone interact. energy: -2.073 local terms energy: -61.015902 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -108.958546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.958546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.958546 (E_RNA) where: Base-Base interactions energy: -41.817 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.726 local terms energy: -66.415709 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -113.765469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.765469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.765469 (E_RNA) where: Base-Base interactions energy: -50.754 where: short stacking energy: -30.744 Base-Backbone interact. energy: 1.104 local terms energy: -64.116439 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -312.240574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.240574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.240574 (E_RNA) where: Base-Base interactions energy: -215.890 where: short stacking energy: -83.373 Base-Backbone interact. energy: -0.009 local terms energy: -96.341852 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -301.881188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.881188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.881188 (E_RNA) where: Base-Base interactions energy: -208.890 where: short stacking energy: -87.316 Base-Backbone interact. energy: 0.181 local terms energy: -93.172021 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -270.530957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.530957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.530957 (E_RNA) where: Base-Base interactions energy: -173.257 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.081 local terms energy: -97.193088 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -259.272379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.272379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.272379 (E_RNA) where: Base-Base interactions energy: -170.184 where: short stacking energy: -84.135 Base-Backbone interact. energy: -1.201 local terms energy: -87.887179 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -24.437 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -253.778829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.778829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.778829 (E_RNA) where: Base-Base interactions energy: -166.451 where: short stacking energy: -83.573 Base-Backbone interact. energy: -0.097 local terms energy: -87.231242 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -11.056 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -185.945122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.945122 (E_RNA) where: Base-Base interactions energy: -110.210 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.254 local terms energy: -75.480941 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -197.155475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.155475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.155475 (E_RNA) where: Base-Base interactions energy: -128.137 where: short stacking energy: -57.674 Base-Backbone interact. energy: 0.044 local terms energy: -69.062996 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -101.831831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831831 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.731 local terms energy: -64.384098 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -108.112013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.112013 (E_RNA) where: Base-Base interactions energy: -55.423 where: short stacking energy: -43.706 Base-Backbone interact. energy: 0.679 local terms energy: -53.368167 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -8.117 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -95.846335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.846335 (E_RNA) where: Base-Base interactions energy: -41.723 where: short stacking energy: -38.644 Base-Backbone interact. energy: 0.509 local terms energy: -54.632368 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -9.301 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: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -312.306188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.306188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.306188 (E_RNA) where: Base-Base interactions energy: -211.748 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.699 local terms energy: -99.858815 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.911 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -308.354414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.354414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.354414 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.605 local terms energy: -95.747052 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -252.989061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.989061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.989061 (E_RNA) where: Base-Base interactions energy: -172.999 where: short stacking energy: -80.940 Base-Backbone interact. energy: -0.157 local terms energy: -79.833203 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -268.241962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.241962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.241962 (E_RNA) where: Base-Base interactions energy: -167.153 where: short stacking energy: -88.357 Base-Backbone interact. energy: -1.836 local terms energy: -99.253183 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -248.826643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.826643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826643 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.513 local terms energy: -88.895682 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -167.057822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.057822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.057822 (E_RNA) where: Base-Base interactions energy: -105.930 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.179 local terms energy: -60.948335 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -5.504 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -199.297077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.297077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.297077 (E_RNA) where: Base-Base interactions energy: -118.747 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.268 local terms energy: -80.282307 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -14.574 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -104.633656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.633656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.633656 (E_RNA) where: Base-Base interactions energy: -46.554 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.148 local terms energy: -57.931774 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -11.010 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: 78 Temperature: 1.300000 Total energy: -111.078302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.078302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.078302 (E_RNA) where: Base-Base interactions energy: -36.320 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.031 local terms energy: -74.727924 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -99.795504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.795504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.795504 (E_RNA) where: Base-Base interactions energy: -40.887 where: short stacking energy: -29.989 Base-Backbone interact. energy: -0.291 local terms energy: -58.617888 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -9.050 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -316.899406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.899406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.899406 (E_RNA) where: Base-Base interactions energy: -215.045 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.970 local terms energy: -100.884248 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -314.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.014906 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -88.256 Base-Backbone interact. energy: -0.530 local terms energy: -93.115690 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -262.726112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.726112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.726112 (E_RNA) where: Base-Base interactions energy: -172.538 where: short stacking energy: -77.589 Base-Backbone interact. energy: 0.108 local terms energy: -90.295894 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -239.081127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.081127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.081127 (E_RNA) where: Base-Base interactions energy: -152.547 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.093 local terms energy: -86.440538 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.180 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -249.930491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.930491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.930491 (E_RNA) where: Base-Base interactions energy: -169.549 where: short stacking energy: -76.405 Base-Backbone interact. energy: 0.271 local terms energy: -80.653252 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -19.820 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -218.776624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.776624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.776624 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.017 local terms energy: -78.667853 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -17.311 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -203.974413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.974413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.974413 (E_RNA) where: Base-Base interactions energy: -124.107 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.061 local terms energy: -79.806340 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -18.360 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -110.457887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.457887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.457887 (E_RNA) where: Base-Base interactions energy: -44.450 where: short stacking energy: -39.743 Base-Backbone interact. energy: 0.452 local terms energy: -66.459874 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -101.256140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.256140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.256140 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -35.368 Base-Backbone interact. energy: -0.095 local terms energy: -64.056177 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -97.608149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.608149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.608149 (E_RNA) where: Base-Base interactions energy: -27.917 where: short stacking energy: -27.794 Base-Backbone interact. energy: -0.052 local terms energy: -69.639268 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.045 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -318.264458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.264458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.264458 (E_RNA) where: Base-Base interactions energy: -215.857 where: short stacking energy: -92.118 Base-Backbone interact. energy: 0.478 local terms energy: -102.885664 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -307.153309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.153309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.153309 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -93.463 Base-Backbone interact. energy: -2.003 local terms energy: -97.300309 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -274.551832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.551832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.551832 (E_RNA) where: Base-Base interactions energy: -174.621 where: short stacking energy: -86.449 Base-Backbone interact. energy: -2.464 local terms energy: -97.466418 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -254.741711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.741711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.741711 (E_RNA) where: Base-Base interactions energy: -166.413 where: short stacking energy: -81.524 Base-Backbone interact. energy: -0.121 local terms energy: -88.207729 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -218.640112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.640112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.640112 (E_RNA) where: Base-Base interactions energy: -135.552 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.886 local terms energy: -82.202290 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -252.679712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.679712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.679712 (E_RNA) where: Base-Base interactions energy: -166.278 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.027 local terms energy: -86.374959 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -25.482 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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -115.951357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.951357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.951357 (E_RNA) where: Base-Base interactions energy: -46.506 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.261 local terms energy: -69.184409 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -195.724654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.724654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.724654 (E_RNA) where: Base-Base interactions energy: -126.367 where: short stacking energy: -52.083 Base-Backbone interact. energy: -3.182 local terms energy: -66.176445 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -12.018 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: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -140.542164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.542164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.542164 (E_RNA) where: Base-Base interactions energy: -78.959 where: short stacking energy: -37.647 Base-Backbone interact. energy: -0.224 local terms energy: -61.359447 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -86.596497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.596497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.596497 (E_RNA) where: Base-Base interactions energy: -30.930 where: short stacking energy: -20.418 Base-Backbone interact. energy: -0.148 local terms energy: -55.518880 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: 5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -316.092956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.092956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.092956 (E_RNA) where: Base-Base interactions energy: -222.756 where: short stacking energy: -88.762 Base-Backbone interact. energy: 0.403 local terms energy: -93.739989 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -314.701103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.701103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.701103 (E_RNA) where: Base-Base interactions energy: -216.680 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.042 local terms energy: -97.978771 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -28.789 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: 81 Temperature: 1.000000 Total energy: -267.553892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.553892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.553892 (E_RNA) where: Base-Base interactions energy: -170.626 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.015 local terms energy: -96.913441 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -240.447902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.447902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.447902 (E_RNA) where: Base-Base interactions energy: -151.383 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.029 local terms energy: -89.035293 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -250.824728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.824728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.824728 (E_RNA) where: Base-Base interactions energy: -168.763 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.089 local terms energy: -81.972971 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -236.242049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.242049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.242049 (E_RNA) where: Base-Base interactions energy: -144.097 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.049 local terms energy: -92.095906 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -101.733035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.733035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733035 (E_RNA) where: Base-Base interactions energy: -43.443 where: short stacking energy: -41.198 Base-Backbone interact. energy: -0.328 local terms energy: -57.961586 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -8.776 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -169.464344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.464344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.464344 (E_RNA) where: Base-Base interactions energy: -100.744 where: short stacking energy: -50.199 Base-Backbone interact. energy: -0.876 local terms energy: -67.844157 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -177.143783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.143783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.143783 (E_RNA) where: Base-Base interactions energy: -110.164 where: short stacking energy: -63.943 Base-Backbone interact. energy: -0.217 local terms energy: -66.763382 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -97.135148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.135148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.135148 (E_RNA) where: Base-Base interactions energy: -51.340 where: short stacking energy: -31.157 Base-Backbone interact. energy: -1.918 local terms energy: -43.877751 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -11.524 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -315.191605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.191605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191605 (E_RNA) where: Base-Base interactions energy: -210.557 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.717 local terms energy: -103.918157 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -314.907972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.907972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.907972 (E_RNA) where: Base-Base interactions energy: -213.378 where: short stacking energy: -92.226 Base-Backbone interact. energy: -1.203 local terms energy: -100.327015 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -27.259 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -272.788294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.788294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.788294 (E_RNA) where: Base-Base interactions energy: -177.351 where: short stacking energy: -86.517 Base-Backbone interact. energy: 1.492 local terms energy: -96.929236 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -230.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.135537 (E_RNA) where: Base-Base interactions energy: -145.744 where: short stacking energy: -87.632 Base-Backbone interact. energy: -0.170 local terms energy: -84.221680 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.843 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -247.037269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.037269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.037269 (E_RNA) where: Base-Base interactions energy: -164.633 where: short stacking energy: -88.887 Base-Backbone interact. energy: -0.218 local terms energy: -82.186210 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -237.607159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.607159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.607159 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -77.124 Base-Backbone interact. energy: -0.068 local terms energy: -80.183059 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -19.155 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -120.091962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.091962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.091962 (E_RNA) where: Base-Base interactions energy: -55.549 where: short stacking energy: -43.904 Base-Backbone interact. energy: -0.138 local terms energy: -64.405512 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -8.960 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -111.735329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.735329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.735329 (E_RNA) where: Base-Base interactions energy: -42.354 where: short stacking energy: -36.603 Base-Backbone interact. energy: -0.047 local terms energy: -69.334602 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -2.890 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -122.883530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.883530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.883530 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.410 local terms energy: -66.340247 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -158.155908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.155908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.155908 (E_RNA) where: Base-Base interactions energy: -94.587 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.378 local terms energy: -63.191506 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -11.607 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: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -308.075191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.075191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.075191 (E_RNA) where: Base-Base interactions energy: -221.722 where: short stacking energy: -94.718 Base-Backbone interact. energy: -0.927 local terms energy: -85.426486 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -309.224598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.224598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.224598 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -95.218 Base-Backbone interact. energy: -1.501 local terms energy: -92.653979 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -24.713 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -257.495903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.495903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.495903 (E_RNA) where: Base-Base interactions energy: -173.799 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.703 local terms energy: -82.993648 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -258.212344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.212344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.212344 (E_RNA) where: Base-Base interactions energy: -167.814 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.502 local terms energy: -89.896220 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -19.833 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: 83 Temperature: 1.100000 Total energy: -225.694093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.694093 (E_RNA) where: Base-Base interactions energy: -142.220 where: short stacking energy: -64.584 Base-Backbone interact. energy: -1.579 local terms energy: -81.894986 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -16.721 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: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -238.479844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.479844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.479844 (E_RNA) where: Base-Base interactions energy: -149.428 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.297 local terms energy: -88.754590 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -128.035151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.035151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.035151 (E_RNA) where: Base-Base interactions energy: -56.334 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.422 local terms energy: -71.279426 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -118.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.694349 (E_RNA) where: Base-Base interactions energy: -60.248 where: short stacking energy: -46.096 Base-Backbone interact. energy: -0.077 local terms energy: -58.368729 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -97.631649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.631649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.631649 (E_RNA) where: Base-Base interactions energy: -35.029 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.531 local terms energy: -62.072051 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -137.347524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.347524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.347524 (E_RNA) where: Base-Base interactions energy: -78.723 where: short stacking energy: -34.650 Base-Backbone interact. energy: -1.093 local terms energy: -57.531568 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -317.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.569444 (E_RNA) where: Base-Base interactions energy: -218.176 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.012 local terms energy: -99.381770 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -304.102577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.102577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.102577 (E_RNA) where: Base-Base interactions energy: -204.548 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.925 local terms energy: -98.630026 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -253.082028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.082028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.082028 (E_RNA) where: Base-Base interactions energy: -170.748 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.027 local terms energy: -82.307195 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -270.315977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.315977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.315977 (E_RNA) where: Base-Base interactions energy: -179.258 where: short stacking energy: -98.121 Base-Backbone interact. energy: -0.076 local terms energy: -90.982233 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -237.242387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.242387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.242387 (E_RNA) where: Base-Base interactions energy: -146.866 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.046 local terms energy: -90.329578 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -21.792 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -224.391793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.391793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.391793 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -66.618 Base-Backbone interact. energy: -0.361 local terms energy: -83.594211 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -113.458639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.458639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.458639 (E_RNA) where: Base-Base interactions energy: -48.171 where: short stacking energy: -26.077 Base-Backbone interact. energy: -0.358 local terms energy: -64.929777 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: 1.257 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -110.797100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.797100 (E_RNA) where: Base-Base interactions energy: -44.013 where: short stacking energy: -44.013 Base-Backbone interact. energy: 1.646 local terms energy: -68.430893 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -5.263 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: 84 Temperature: 1.300000 Total energy: -99.021641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.021641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.021641 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.741 local terms energy: -60.480627 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -91.967221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.967221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.967221 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -32.630 Base-Backbone interact. energy: -0.096 local terms energy: -60.241083 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -312.084762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084762 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.377 local terms energy: -99.006953 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -301.677242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.677242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.677242 (E_RNA) where: Base-Base interactions energy: -207.063 where: short stacking energy: -82.615 Base-Backbone interact. energy: -1.677 local terms energy: -92.938138 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -254.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.518069 (E_RNA) where: Base-Base interactions energy: -170.401 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.017 local terms energy: -84.100874 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -19.634 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -277.677604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.677604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.677604 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.249 local terms energy: -95.132261 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -27.029 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -228.024068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.024068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.024068 (E_RNA) where: Base-Base interactions energy: -150.693 where: short stacking energy: -71.985 Base-Backbone interact. energy: -0.016 local terms energy: -77.315961 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -231.442083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.442083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.442083 (E_RNA) where: Base-Base interactions energy: -152.588 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.515 local terms energy: -78.338933 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -117.410520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.410520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.410520 (E_RNA) where: Base-Base interactions energy: -50.171 where: short stacking energy: -44.586 Base-Backbone interact. energy: -0.163 local terms energy: -67.076236 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -112.032122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.032122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.032122 (E_RNA) where: Base-Base interactions energy: -42.513 where: short stacking energy: -36.872 Base-Backbone interact. energy: -0.399 local terms energy: -69.120079 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -13.699 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -101.567390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.567390 (E_RNA) where: Base-Base interactions energy: -35.113 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.044 local terms energy: -66.411214 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -96.596396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.596396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.596396 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -33.801 Base-Backbone interact. energy: 0.790 local terms energy: -56.248402 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -315.286151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.286151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.286151 (E_RNA) where: Base-Base interactions energy: -213.148 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.637 local terms energy: -101.501321 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -24.942 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: 86 Temperature: 0.950000 Total energy: -310.146396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.146396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.146396 (E_RNA) where: Base-Base interactions energy: -213.393 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.547 local terms energy: -96.205643 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -259.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.213203 (E_RNA) where: Base-Base interactions energy: -169.551 where: short stacking energy: -70.024 Base-Backbone interact. energy: -0.114 local terms energy: -89.547916 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -22.035 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -253.636898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.636898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.636898 (E_RNA) where: Base-Base interactions energy: -164.791 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.703 local terms energy: -88.143529 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -259.060229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.060229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.060229 (E_RNA) where: Base-Base interactions energy: -164.551 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.090 local terms energy: -94.419267 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -226.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.230181 (E_RNA) where: Base-Base interactions energy: -142.657 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.007 local terms energy: -83.566031 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -15.718 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -115.254150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.254150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.254150 (E_RNA) where: Base-Base interactions energy: -53.837 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.228 local terms energy: -61.189572 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.829 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -103.013831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.013831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.013831 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -24.202 Base-Backbone interact. energy: -0.904 local terms energy: -74.535555 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -105.508060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.508060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.508060 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -36.253 Base-Backbone interact. energy: -0.169 local terms energy: -69.085946 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -102.513121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.513121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.513121 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -36.290 Base-Backbone interact. energy: -0.309 local terms energy: -52.493343 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -303.217171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.217171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.217171 (E_RNA) where: Base-Base interactions energy: -207.645 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.002 local terms energy: -95.570230 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -316.512755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.512755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.512755 (E_RNA) where: Base-Base interactions energy: -219.639 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.046 local terms energy: -96.827532 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -263.184576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.184576 (E_RNA) where: Base-Base interactions energy: -168.563 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.890 local terms energy: -93.732203 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -12.242 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: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -264.239024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.239024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.239024 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.095 local terms energy: -86.737072 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -25.868 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -247.524634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.524634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524634 (E_RNA) where: Base-Base interactions energy: -157.481 where: short stacking energy: -80.716 Base-Backbone interact. energy: 0.283 local terms energy: -90.327163 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -16.473 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -239.394833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.394833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.394833 (E_RNA) where: Base-Base interactions energy: -160.645 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.465 local terms energy: -78.284205 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -116.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.260129 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.445 local terms energy: -68.406966 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -7.800 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -101.744816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.744816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.744816 (E_RNA) where: Base-Base interactions energy: -36.300 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.280 local terms energy: -65.164592 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -92.447161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.447161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.447161 (E_RNA) where: Base-Base interactions energy: -39.590 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.347 local terms energy: -52.510858 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -6.385 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -97.992394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.992394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.992394 (E_RNA) where: Base-Base interactions energy: -33.249 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.279 local terms energy: -64.464646 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -6.554 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -319.215855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.215855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.215855 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.084 local terms energy: -92.118588 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -286.775634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.775634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.775634 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.640 local terms energy: -91.572010 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -274.916123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.916123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.916123 (E_RNA) where: Base-Base interactions energy: -180.422 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.266 local terms energy: -94.227971 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -278.851252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.851252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.851252 (E_RNA) where: Base-Base interactions energy: -172.595 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.079 local terms energy: -106.177516 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -241.868031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.868031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.868031 (E_RNA) where: Base-Base interactions energy: -160.529 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.563 local terms energy: -80.775838 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -245.030963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.030963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.030963 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -78.982 Base-Backbone interact. energy: -1.149 local terms energy: -87.517022 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.144 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -104.155881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.155881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.155881 (E_RNA) where: Base-Base interactions energy: -46.602 where: short stacking energy: -46.114 Base-Backbone interact. energy: -0.099 local terms energy: -57.455253 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -107.109538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109538 (E_RNA) where: Base-Base interactions energy: -49.596 where: short stacking energy: -31.973 Base-Backbone interact. energy: 0.322 local terms energy: -57.835718 where: bonds (distance) C4'-P energy: -6.406 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -92.586247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.586247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.586247 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -26.027 Base-Backbone interact. energy: -0.695 local terms energy: -57.008804 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -91.740147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.740147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.740147 (E_RNA) where: Base-Base interactions energy: -34.395 where: short stacking energy: -33.898 Base-Backbone interact. energy: -0.060 local terms energy: -57.284880 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -5.057 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -318.043648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.043648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043648 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.422 local terms energy: -96.029425 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -313.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.347218 (E_RNA) where: Base-Base interactions energy: -224.154 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.057 local terms energy: -89.135273 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -267.597559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.597559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.597559 (E_RNA) where: Base-Base interactions energy: -169.842 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.122 local terms energy: -97.633227 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -255.414840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.414840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.414840 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -90.442 Base-Backbone interact. energy: -0.012 local terms energy: -90.158714 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -25.336 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -244.713460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.713460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.713460 (E_RNA) where: Base-Base interactions energy: -164.695 where: short stacking energy: -83.387 Base-Backbone interact. energy: -0.001 local terms energy: -80.017236 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -262.772158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.772158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.772158 (E_RNA) where: Base-Base interactions energy: -163.765 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.000 local terms energy: -99.006634 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -112.693116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.693116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.693116 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.250 local terms energy: -60.032522 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -106.969887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969887 (E_RNA) where: Base-Base interactions energy: -43.834 where: short stacking energy: -43.834 Base-Backbone interact. energy: 1.221 local terms energy: -64.356816 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -6.307 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -121.361331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.361331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.361331 (E_RNA) where: Base-Base interactions energy: -61.286 where: short stacking energy: -51.566 Base-Backbone interact. energy: -0.311 local terms energy: -59.764432 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -12.444 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -89.770112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.770112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.770112 (E_RNA) where: Base-Base interactions energy: -28.689 where: short stacking energy: -21.183 Base-Backbone interact. energy: -0.102 local terms energy: -60.979102 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -11.643 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -316.729841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.729841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.729841 (E_RNA) where: Base-Base interactions energy: -218.761 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.775 local terms energy: -97.194311 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -28.208 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -302.940783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.940783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.940783 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -98.747 Base-Backbone interact. energy: 0.136 local terms energy: -93.569409 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -273.224862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.224862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.224862 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.167 local terms energy: -98.057773 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -248.086658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.086658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.086658 (E_RNA) where: Base-Base interactions energy: -155.782 where: short stacking energy: -76.497 Base-Backbone interact. energy: -0.019 local terms energy: -92.285773 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -21.050 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -232.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.516763 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.104 local terms energy: -79.003841 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -11.617 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -232.031761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.031761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.031761 (E_RNA) where: Base-Base interactions energy: -144.613 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.098 local terms energy: -87.321628 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -113.510531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.510531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.510531 (E_RNA) where: Base-Base interactions energy: -46.229 where: short stacking energy: -38.087 Base-Backbone interact. energy: -0.217 local terms energy: -67.065166 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.597 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -112.640547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.640547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.640547 (E_RNA) where: Base-Base interactions energy: -44.533 where: short stacking energy: -44.533 Base-Backbone interact. energy: -1.566 local terms energy: -66.541850 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -6.943 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -10.566 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: 90 Temperature: 1.300000 Total energy: -97.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.201689 (E_RNA) where: Base-Base interactions energy: -36.300 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.151 local terms energy: -60.750785 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: 0.518 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -99.297981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.297981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.297981 (E_RNA) where: Base-Base interactions energy: -34.683 where: short stacking energy: -29.941 Base-Backbone interact. energy: -1.081 local terms energy: -63.534427 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -315.774901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.774901 (E_RNA) where: Base-Base interactions energy: -215.737 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.336 local terms energy: -99.701828 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -25.929 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -314.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.418893 (E_RNA) where: Base-Base interactions energy: -214.185 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.164 local terms energy: -100.070110 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -276.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.615406 (E_RNA) where: Base-Base interactions energy: -176.494 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.034 local terms energy: -100.087833 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -253.100501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.100501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.100501 (E_RNA) where: Base-Base interactions energy: -170.062 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.529 local terms energy: -82.509332 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -250.120440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.120440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.120440 (E_RNA) where: Base-Base interactions energy: -166.135 where: short stacking energy: -80.582 Base-Backbone interact. energy: 0.114 local terms energy: -84.099583 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -230.703949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.703949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.703949 (E_RNA) where: Base-Base interactions energy: -152.914 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.229 local terms energy: -77.561355 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -116.680239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.680239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.680239 (E_RNA) where: Base-Base interactions energy: -46.363 where: short stacking energy: -46.363 Base-Backbone interact. energy: -0.028 local terms energy: -70.289445 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -12.694 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -133.440983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.440983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.440983 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -43.827 Base-Backbone interact. energy: 0.911 local terms energy: -63.083431 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -100.641869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.641869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641869 (E_RNA) where: Base-Base interactions energy: -40.809 where: short stacking energy: -37.612 Base-Backbone interact. energy: 0.769 local terms energy: -60.601364 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -87.576506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.576506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.576506 (E_RNA) where: Base-Base interactions energy: -24.040 where: short stacking energy: -24.040 Base-Backbone interact. energy: 0.025 local terms energy: -63.561686 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: 0.917 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -316.489642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.489642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.489642 (E_RNA) where: Base-Base interactions energy: -214.301 where: short stacking energy: -92.602 Base-Backbone interact. energy: -1.068 local terms energy: -101.120147 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -309.818501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.818501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.818501 (E_RNA) where: Base-Base interactions energy: -216.598 where: short stacking energy: -92.063 Base-Backbone interact. energy: -1.075 local terms energy: -92.145751 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -25.253 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -262.957223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.957223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.957223 (E_RNA) where: Base-Base interactions energy: -168.818 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.273 local terms energy: -93.866452 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -261.287624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.287624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.287624 (E_RNA) where: Base-Base interactions energy: -166.197 where: short stacking energy: -83.017 Base-Backbone interact. energy: -0.092 local terms energy: -94.998265 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -254.925854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.925854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.925854 (E_RNA) where: Base-Base interactions energy: -159.586 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.045 local terms energy: -95.294589 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -23.186 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -232.408923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.408923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.408923 (E_RNA) where: Base-Base interactions energy: -147.626 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.006 local terms energy: -84.776319 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -15.638 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: 92 Temperature: 1.200000 Total energy: -126.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.700726 (E_RNA) where: Base-Base interactions energy: -61.049 where: short stacking energy: -42.784 Base-Backbone interact. energy: 0.765 local terms energy: -66.416868 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -128.984754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.984754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.984754 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -46.309 Base-Backbone interact. energy: -0.056 local terms energy: -81.863694 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -117.225961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.225961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.225961 (E_RNA) where: Base-Base interactions energy: -54.580 where: short stacking energy: -32.300 Base-Backbone interact. energy: -0.556 local terms energy: -62.090160 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -98.549545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.549545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.549545 (E_RNA) where: Base-Base interactions energy: -25.488 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.320 local terms energy: -72.741572 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -309.926348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.926348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.926348 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.272 local terms energy: -100.193001 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -289.844280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.844280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.844280 (E_RNA) where: Base-Base interactions energy: -183.531 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.740 local terms energy: -105.573269 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -308.975414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.975414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.975414 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.928 local terms energy: -89.775966 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.216 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -257.516286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.516286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.516286 (E_RNA) where: Base-Base interactions energy: -166.417 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.314 local terms energy: -90.785323 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -248.363225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.363225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.363225 (E_RNA) where: Base-Base interactions energy: -161.251 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.372 local terms energy: -86.740186 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -222.317506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.317506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.317506 (E_RNA) where: Base-Base interactions energy: -132.038 where: short stacking energy: -67.880 Base-Backbone interact. energy: 0.259 local terms energy: -90.538184 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -114.799549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.799549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.799549 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.219 local terms energy: -69.331031 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -108.681272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.681272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.681272 (E_RNA) where: Base-Base interactions energy: -48.809 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.118 local terms energy: -59.754366 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -94.555500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.555500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.555500 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.128 local terms energy: -56.848062 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -8.977 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -86.223268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.223268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.223268 (E_RNA) where: Base-Base interactions energy: -27.508 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.168 local terms energy: -58.547235 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -311.137531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.137531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.137531 (E_RNA) where: Base-Base interactions energy: -213.978 where: short stacking energy: -89.806 Base-Backbone interact. energy: -1.714 local terms energy: -95.445258 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -278.879654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.879654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.879654 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.001 local terms energy: -101.945349 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -27.188 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: 94 Temperature: 1.000000 Total energy: -304.484993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.484993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.484993 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -82.979 Base-Backbone interact. energy: -0.440 local terms energy: -93.591339 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -249.508860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.508860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.508860 (E_RNA) where: Base-Base interactions energy: -156.747 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.099 local terms energy: -92.662040 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -257.004719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.004719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.004719 (E_RNA) where: Base-Base interactions energy: -167.033 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.985 local terms energy: -88.987198 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -227.052462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.052462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052462 (E_RNA) where: Base-Base interactions energy: -142.158 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.131 local terms energy: -84.762964 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -110.461043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.461043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.461043 (E_RNA) where: Base-Base interactions energy: -40.828 where: short stacking energy: -40.551 Base-Backbone interact. energy: -0.150 local terms energy: -69.482773 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -110.003113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.003113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.003113 (E_RNA) where: Base-Base interactions energy: -45.262 where: short stacking energy: -36.083 Base-Backbone interact. energy: 0.242 local terms energy: -64.984045 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -119.578873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.578873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.578873 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -32.995 Base-Backbone interact. energy: -1.299 local terms energy: -71.356147 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -5.883 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -77.312695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.312695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.312695 (E_RNA) where: Base-Base interactions energy: -26.500 where: short stacking energy: -26.336 Base-Backbone interact. energy: -0.245 local terms energy: -50.567219 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -321.343857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.343857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.343857 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.367 local terms energy: -103.029617 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -315.232154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232154 (E_RNA) where: Base-Base interactions energy: -215.668 where: short stacking energy: -86.305 Base-Backbone interact. energy: -0.802 local terms energy: -98.761745 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -263.815782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.815782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.815782 (E_RNA) where: Base-Base interactions energy: -176.182 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.869 local terms energy: -86.765191 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -24.714 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -250.949379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.949379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.949379 (E_RNA) where: Base-Base interactions energy: -160.243 where: short stacking energy: -78.145 Base-Backbone interact. energy: -1.257 local terms energy: -89.449209 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -270.102095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.102095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.102095 (E_RNA) where: Base-Base interactions energy: -181.045 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.484 local terms energy: -88.573522 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -251.519292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.519292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.519292 (E_RNA) where: Base-Base interactions energy: -159.683 where: short stacking energy: -71.649 Base-Backbone interact. energy: -0.735 local terms energy: -91.101374 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -16.402 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -127.083546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.083546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.083546 (E_RNA) where: Base-Base interactions energy: -67.257 where: short stacking energy: -42.779 Base-Backbone interact. energy: 0.347 local terms energy: -60.172945 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -113.043900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.043900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.043900 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -45.236 Base-Backbone interact. energy: 0.943 local terms energy: -68.750710 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -113.390331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.390331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.390331 (E_RNA) where: Base-Base interactions energy: -53.477 where: short stacking energy: -25.459 Base-Backbone interact. energy: -0.712 local terms energy: -59.200721 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -11.132 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -101.070999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.070999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.070999 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -35.484 Base-Backbone interact. energy: -0.283 local terms energy: -65.304009 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -7.605 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -318.550971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.550971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.550971 (E_RNA) where: Base-Base interactions energy: -212.020 where: short stacking energy: -91.566 Base-Backbone interact. energy: -1.337 local terms energy: -105.193871 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -313.805190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.805190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.805190 (E_RNA) where: Base-Base interactions energy: -214.436 where: short stacking energy: -81.410 Base-Backbone interact. energy: -0.339 local terms energy: -99.029921 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -263.384181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.384181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.384181 (E_RNA) where: Base-Base interactions energy: -169.710 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.014 local terms energy: -93.660655 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -268.258300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.258300 (E_RNA) where: Base-Base interactions energy: -176.132 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.948 local terms energy: -91.178996 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -255.207095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.207095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.207095 (E_RNA) where: Base-Base interactions energy: -171.714 where: short stacking energy: -77.455 Base-Backbone interact. energy: -0.098 local terms energy: -83.394727 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -235.176331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.176331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.176331 (E_RNA) where: Base-Base interactions energy: -147.513 where: short stacking energy: -72.255 Base-Backbone interact. energy: -1.791 local terms energy: -85.872038 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -108.902117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.902117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.902117 (E_RNA) where: Base-Base interactions energy: -51.181 where: short stacking energy: -49.220 Base-Backbone interact. energy: -0.168 local terms energy: -57.552284 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -126.292995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.292995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.292995 (E_RNA) where: Base-Base interactions energy: -67.209 where: short stacking energy: -40.829 Base-Backbone interact. energy: 1.081 local terms energy: -60.165752 where: bonds (distance) C4'-P energy: -8.647 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -96.951300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.951300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.951300 (E_RNA) where: Base-Base interactions energy: -38.194 where: short stacking energy: -35.142 Base-Backbone interact. energy: -0.627 local terms energy: -58.130121 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.150 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -93.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.382289 (E_RNA) where: Base-Base interactions energy: -39.606 where: short stacking energy: -38.611 Base-Backbone interact. energy: -0.793 local terms energy: -52.983213 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -2.355 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -317.957168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.957168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.957168 (E_RNA) where: Base-Base interactions energy: -221.919 where: short stacking energy: -88.793 Base-Backbone interact. energy: 0.314 local terms energy: -96.351668 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -27.092 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -308.940110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.940110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.940110 (E_RNA) where: Base-Base interactions energy: -213.319 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.430 local terms energy: -95.191453 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -23.351 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -275.835391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.835391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.835391 (E_RNA) where: Base-Base interactions energy: -177.861 where: short stacking energy: -90.027 Base-Backbone interact. energy: -1.098 local terms energy: -96.876579 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -24.784 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -270.681113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.681113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.681113 (E_RNA) where: Base-Base interactions energy: -178.048 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.078 local terms energy: -92.554911 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -266.717546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.717546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.717546 (E_RNA) where: Base-Base interactions energy: -175.086 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.701 local terms energy: -90.930130 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -235.773788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.773788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.773788 (E_RNA) where: Base-Base interactions energy: -152.521 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.134 local terms energy: -83.118555 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -121.801562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.801562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.801562 (E_RNA) where: Base-Base interactions energy: -68.256 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.247 local terms energy: -53.298439 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -105.004997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.004997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.004997 (E_RNA) where: Base-Base interactions energy: -38.208 where: short stacking energy: -38.208 Base-Backbone interact. energy: -0.157 local terms energy: -66.639750 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -15.735 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -91.609745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.609745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.609745 (E_RNA) where: Base-Base interactions energy: -40.138 where: short stacking energy: -36.873 Base-Backbone interact. energy: 0.460 local terms energy: -51.931696 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -92.177996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.177996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.177996 (E_RNA) where: Base-Base interactions energy: -30.253 where: short stacking energy: -28.832 Base-Backbone interact. energy: 0.464 local terms energy: -62.389510 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -325.023403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.023403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.023403 (E_RNA) where: Base-Base interactions energy: -223.952 where: short stacking energy: -96.713 Base-Backbone interact. energy: 0.500 local terms energy: -101.570893 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -316.356037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.356037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.356037 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.630 local terms energy: -100.524608 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -268.495714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.495714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.495714 (E_RNA) where: Base-Base interactions energy: -172.877 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.010 local terms energy: -95.608454 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -245.781003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.781003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.781003 (E_RNA) where: Base-Base interactions energy: -161.736 where: short stacking energy: -80.627 Base-Backbone interact. energy: -1.355 local terms energy: -82.690032 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -259.143566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.143566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.143566 (E_RNA) where: Base-Base interactions energy: -174.601 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.003 local terms energy: -84.539243 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -230.493308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.493308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.493308 (E_RNA) where: Base-Base interactions energy: -148.490 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.343 local terms energy: -81.660785 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -142.743223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.743223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.743223 (E_RNA) where: Base-Base interactions energy: -65.887 where: short stacking energy: -49.585 Base-Backbone interact. energy: -0.103 local terms energy: -76.752853 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -110.992165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.992165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.992165 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.273 local terms energy: -63.968283 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -97.011522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.011522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.011522 (E_RNA) where: Base-Base interactions energy: -38.984 where: short stacking energy: -26.742 Base-Backbone interact. energy: -0.054 local terms energy: -57.974325 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: 2.901 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -98.252180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.252180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.252180 (E_RNA) where: Base-Base interactions energy: -32.449 where: short stacking energy: -32.549 Base-Backbone interact. energy: -0.219 local terms energy: -65.584164 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -10.164 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -316.267974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.267974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.267974 (E_RNA) where: Base-Base interactions energy: -215.086 where: short stacking energy: -91.754 Base-Backbone interact. energy: -2.545 local terms energy: -98.636751 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -313.215411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.215411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.215411 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -90.009 Base-Backbone interact. energy: -0.714 local terms energy: -93.726997 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -269.820657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.820657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.820657 (E_RNA) where: Base-Base interactions energy: -181.799 where: short stacking energy: -91.914 Base-Backbone interact. energy: -0.274 local terms energy: -87.748122 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -245.428552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.428552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.428552 (E_RNA) where: Base-Base interactions energy: -155.752 where: short stacking energy: -72.995 Base-Backbone interact. energy: -0.387 local terms energy: -89.289328 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -18.660 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -244.956839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.956839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.956839 (E_RNA) where: Base-Base interactions energy: -159.901 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.011 local terms energy: -85.044611 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -217.848955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.848955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.848955 (E_RNA) where: Base-Base interactions energy: -144.888 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.840 local terms energy: -72.121116 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -108.740563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.740563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.740563 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.350 local terms energy: -68.722335 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -123.900476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.900476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.900476 (E_RNA) where: Base-Base interactions energy: -68.961 where: short stacking energy: -36.646 Base-Backbone interact. energy: -1.272 local terms energy: -53.667350 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -0.754 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -105.656890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.656890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.656890 (E_RNA) where: Base-Base interactions energy: -41.684 where: short stacking energy: -30.898 Base-Backbone interact. energy: -0.349 local terms energy: -63.623593 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -90.518278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.518278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.518278 (E_RNA) where: Base-Base interactions energy: -31.853 where: short stacking energy: -15.756 Base-Backbone interact. energy: -0.310 local terms energy: -58.355310 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -314.338604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.338604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.338604 (E_RNA) where: Base-Base interactions energy: -217.989 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.868 local terms energy: -95.481643 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -313.155366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.155366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.155366 (E_RNA) where: Base-Base interactions energy: -215.599 where: short stacking energy: -80.112 Base-Backbone interact. energy: -1.015 local terms energy: -96.541932 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -279.638658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.638658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.638658 (E_RNA) where: Base-Base interactions energy: -179.729 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.077 local terms energy: -99.832345 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -30.222 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -253.574530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.574530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.574530 (E_RNA) where: Base-Base interactions energy: -157.350 where: short stacking energy: -78.752 Base-Backbone interact. energy: -0.016 local terms energy: -96.208706 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -237.363864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.363864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.363864 (E_RNA) where: Base-Base interactions energy: -158.600 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.502 local terms energy: -78.261898 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.700 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -239.737256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.737256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.737256 (E_RNA) where: Base-Base interactions energy: -152.067 where: short stacking energy: -71.518 Base-Backbone interact. energy: 1.055 local terms energy: -88.725564 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -150.669678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.669678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.669678 (E_RNA) where: Base-Base interactions energy: -79.173 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.259 local terms energy: -71.238074 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -13.398 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -112.641114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.641114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.641114 (E_RNA) where: Base-Base interactions energy: -44.658 where: short stacking energy: -32.927 Base-Backbone interact. energy: -0.052 local terms energy: -67.931548 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -107.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400237 (E_RNA) where: Base-Base interactions energy: -48.806 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.162 local terms energy: -58.432877 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -2.004 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: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -93.063336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.063336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.063336 (E_RNA) where: Base-Base interactions energy: -45.730 where: short stacking energy: -31.012 Base-Backbone interact. energy: 0.934 local terms energy: -48.267682 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -2.226 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -320.153165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.153165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.153165 (E_RNA) where: Base-Base interactions energy: -214.841 where: short stacking energy: -90.642 Base-Backbone interact. energy: -2.085 local terms energy: -103.227105 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -311.178528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.178528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.178528 (E_RNA) where: Base-Base interactions energy: -217.834 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.001 local terms energy: -93.343449 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -271.209765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.209765 (E_RNA) where: Base-Base interactions energy: -176.104 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.007 local terms energy: -95.098941 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -252.585553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.585553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.585553 (E_RNA) where: Base-Base interactions energy: -159.589 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.090 local terms energy: -92.906824 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -257.483072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.483072 (E_RNA) where: Base-Base interactions energy: -165.603 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.430 local terms energy: -91.449396 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -28.103 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -241.837328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.837328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.837328 (E_RNA) where: Base-Base interactions energy: -159.845 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.056 local terms energy: -81.936307 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -147.357546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.357546 (E_RNA) where: Base-Base interactions energy: -92.010 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.356 local terms energy: -54.990858 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -113.837234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.837234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.837234 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -22.224 Base-Backbone interact. energy: -1.049 local terms energy: -68.989685 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -12.393 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -104.032938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.032938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.032938 (E_RNA) where: Base-Base interactions energy: -36.526 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.070 local terms energy: -67.437013 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -102.455253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455253 (E_RNA) where: Base-Base interactions energy: -48.740 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.644 local terms energy: -53.071929 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -313.385821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.385821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.385821 (E_RNA) where: Base-Base interactions energy: -212.454 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.003 local terms energy: -100.928913 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -310.323361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.323361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.323361 (E_RNA) where: Base-Base interactions energy: -211.369 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.457 local terms energy: -98.496678 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -264.931182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.931182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.931182 (E_RNA) where: Base-Base interactions energy: -172.115 where: short stacking energy: -80.057 Base-Backbone interact. energy: -0.974 local terms energy: -91.842674 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -255.289278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.289278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.289278 (E_RNA) where: Base-Base interactions energy: -161.157 where: short stacking energy: -71.756 Base-Backbone interact. energy: 0.300 local terms energy: -94.432365 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -17.994 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -254.384253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.384253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.384253 (E_RNA) where: Base-Base interactions energy: -161.069 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.188 local terms energy: -93.127522 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -21.938 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: 102 Temperature: 1.150000 Total energy: -220.928769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928769 (E_RNA) where: Base-Base interactions energy: -148.867 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.093 local terms energy: -71.969222 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -201.608195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.608195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.608195 (E_RNA) where: Base-Base interactions energy: -120.929 where: short stacking energy: -56.755 Base-Backbone interact. energy: -0.034 local terms energy: -80.644812 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -12.424 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -99.902897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.902897 (E_RNA) where: Base-Base interactions energy: -40.520 where: short stacking energy: -37.214 Base-Backbone interact. energy: -0.267 local terms energy: -59.115909 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -106.375763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.375763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.375763 (E_RNA) where: Base-Base interactions energy: -38.554 where: short stacking energy: -23.831 Base-Backbone interact. energy: -0.506 local terms energy: -67.315888 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -88.415298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.415298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.415298 (E_RNA) where: Base-Base interactions energy: -32.328 where: short stacking energy: -31.266 Base-Backbone interact. energy: -0.700 local terms energy: -55.386918 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -315.182721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.182721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.182721 (E_RNA) where: Base-Base interactions energy: -218.298 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.020 local terms energy: -96.864988 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -29.221 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -306.772393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.772393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.772393 (E_RNA) where: Base-Base interactions energy: -215.693 where: short stacking energy: -82.575 Base-Backbone interact. energy: -0.801 local terms energy: -90.278414 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -282.284303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.284303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.284303 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -93.399 Base-Backbone interact. energy: -0.036 local terms energy: -98.603841 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -27.050 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -255.486184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.486184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.486184 (E_RNA) where: Base-Base interactions energy: -166.808 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.028 local terms energy: -88.650377 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -26.236 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -250.439482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.439482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.439482 (E_RNA) where: Base-Base interactions energy: -167.884 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.014 local terms energy: -82.541155 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -240.773009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.773009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.773009 (E_RNA) where: Base-Base interactions energy: -156.222 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.140 local terms energy: -84.411255 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -197.846528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.846528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.846528 (E_RNA) where: Base-Base interactions energy: -120.931 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.017 local terms energy: -76.898406 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -12.125 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: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -106.318225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.318225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.318225 (E_RNA) where: Base-Base interactions energy: -41.309 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.150 local terms energy: -64.858988 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -112.803016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.803016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.803016 (E_RNA) where: Base-Base interactions energy: -52.593 where: short stacking energy: -27.397 Base-Backbone interact. energy: -0.138 local terms energy: -60.071617 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -9.282 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -89.756779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.756779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.756779 (E_RNA) where: Base-Base interactions energy: -37.676 where: short stacking energy: -19.911 Base-Backbone interact. energy: -0.247 local terms energy: -51.834305 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: 4.316 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -319.153878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.153878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.153878 (E_RNA) where: Base-Base interactions energy: -217.507 where: short stacking energy: -88.226 Base-Backbone interact. energy: -1.144 local terms energy: -100.502913 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -313.998438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.998438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.998438 (E_RNA) where: Base-Base interactions energy: -211.414 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.690 local terms energy: -101.894255 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -28.850 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -254.588403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.588403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.588403 (E_RNA) where: Base-Base interactions energy: -162.788 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.056 local terms energy: -91.744383 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -254.097624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.097624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.097624 (E_RNA) where: Base-Base interactions energy: -158.796 where: short stacking energy: -80.970 Base-Backbone interact. energy: -1.209 local terms energy: -94.092656 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -21.655 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -246.781532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.781532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.781532 (E_RNA) where: Base-Base interactions energy: -163.249 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.541 local terms energy: -82.990892 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -15.993 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -235.734211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.734211 (E_RNA) where: Base-Base interactions energy: -149.557 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.267 local terms energy: -85.910441 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -215.120673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.120673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.120673 (E_RNA) where: Base-Base interactions energy: -138.374 where: short stacking energy: -62.471 Base-Backbone interact. energy: -0.281 local terms energy: -76.466212 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -98.127546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.127546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.127546 (E_RNA) where: Base-Base interactions energy: -41.863 where: short stacking energy: -37.526 Base-Backbone interact. energy: 1.520 local terms energy: -57.784573 where: bonds (distance) C4'-P energy: -6.173 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -8.965 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -104.856611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.856611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.856611 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -28.537 Base-Backbone interact. energy: 0.256 local terms energy: -62.666949 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -10.945 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -106.095965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.095965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.095965 (E_RNA) where: Base-Base interactions energy: -40.872 where: short stacking energy: -34.487 Base-Backbone interact. energy: -0.608 local terms energy: -64.615038 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -3.618 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -315.947727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.947727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.947727 (E_RNA) where: Base-Base interactions energy: -218.110 where: short stacking energy: -88.757 Base-Backbone interact. energy: -0.857 local terms energy: -96.980504 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -291.621253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.621253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.621253 (E_RNA) where: Base-Base interactions energy: -189.788 where: short stacking energy: -87.790 Base-Backbone interact. energy: -0.871 local terms energy: -100.962628 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -273.111450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.111450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.111450 (E_RNA) where: Base-Base interactions energy: -175.883 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.001 local terms energy: -97.227777 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -260.345350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.345350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345350 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.188 local terms energy: -96.817937 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -11.407 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -266.559820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.559820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.559820 (E_RNA) where: Base-Base interactions energy: -169.485 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.344 local terms energy: -96.730413 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -25.270 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -209.791479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.791479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.791479 (E_RNA) where: Base-Base interactions energy: -129.118 where: short stacking energy: -62.854 Base-Backbone interact. energy: -1.114 local terms energy: -79.559627 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -18.145 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: 105 Temperature: 1.200000 Total energy: -241.554361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.554361 (E_RNA) where: Base-Base interactions energy: -154.522 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.625 local terms energy: -86.407892 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -107.427231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.427231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.427231 (E_RNA) where: Base-Base interactions energy: -46.543 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.179 local terms energy: -60.705685 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -0.075 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: 105 Temperature: 1.300000 Total energy: -96.698562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.698562 (E_RNA) where: Base-Base interactions energy: -33.879 where: short stacking energy: -34.551 Base-Backbone interact. energy: -0.371 local terms energy: -62.449437 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -93.391050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.391050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.391050 (E_RNA) where: Base-Base interactions energy: -33.129 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.234 local terms energy: -60.027466 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -318.022508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.022508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.022508 (E_RNA) where: Base-Base interactions energy: -221.147 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.699 local terms energy: -96.176575 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -25.445 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -315.247656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.247656 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.007 local terms energy: -93.222292 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -268.470724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.470724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.470724 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.526 local terms energy: -94.385186 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -22.780 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -267.272185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.272185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.272185 (E_RNA) where: Base-Base interactions energy: -174.731 where: short stacking energy: -92.554 Base-Backbone interact. energy: 0.189 local terms energy: -92.730469 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -244.445772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.445772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.445772 (E_RNA) where: Base-Base interactions energy: -160.615 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.105 local terms energy: -83.726212 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -216.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.343552 (E_RNA) where: Base-Base interactions energy: -135.016 where: short stacking energy: -75.707 Base-Backbone interact. energy: -0.002 local terms energy: -81.324638 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -21.845 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -238.798168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.798168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.798168 (E_RNA) where: Base-Base interactions energy: -162.543 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.326 local terms energy: -75.928775 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -19.383 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -104.681393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.681393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.681393 (E_RNA) where: Base-Base interactions energy: -36.283 where: short stacking energy: -36.280 Base-Backbone interact. energy: 0.931 local terms energy: -69.329085 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -110.134620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.134620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.134620 (E_RNA) where: Base-Base interactions energy: -44.691 where: short stacking energy: -31.030 Base-Backbone interact. energy: -0.540 local terms energy: -64.904080 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -95.957111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.957111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957111 (E_RNA) where: Base-Base interactions energy: -37.415 where: short stacking energy: -34.931 Base-Backbone interact. energy: -0.142 local terms energy: -58.400521 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -314.293288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.293288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.293288 (E_RNA) where: Base-Base interactions energy: -216.178 where: short stacking energy: -88.722 Base-Backbone interact. energy: -1.302 local terms energy: -96.813574 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -326.089972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.089972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.089972 (E_RNA) where: Base-Base interactions energy: -218.956 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.088 local terms energy: -107.045674 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -28.268 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: 107 Temperature: 1.000000 Total energy: -257.743141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.743141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.743141 (E_RNA) where: Base-Base interactions energy: -164.686 where: short stacking energy: -80.837 Base-Backbone interact. energy: -0.291 local terms energy: -92.765984 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -254.996415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.996415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.996415 (E_RNA) where: Base-Base interactions energy: -168.783 where: short stacking energy: -77.457 Base-Backbone interact. energy: -0.267 local terms energy: -85.946656 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -239.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.770881 (E_RNA) where: Base-Base interactions energy: -160.970 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.146 local terms energy: -78.654756 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -10.289 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -244.822088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.822088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.822088 (E_RNA) where: Base-Base interactions energy: -167.829 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.144 local terms energy: -76.848735 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -9.659 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -214.975562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.975562 (E_RNA) where: Base-Base interactions energy: -137.214 where: short stacking energy: -64.727 Base-Backbone interact. energy: -0.071 local terms energy: -77.690737 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -17.336 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -105.393181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.393181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.393181 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.765 local terms energy: -61.875535 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -95.923569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.923569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.923569 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.352 local terms energy: -62.453749 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -98.192942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.192942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.192942 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -33.479 Base-Backbone interact. energy: -0.325 local terms energy: -59.163412 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -313.744732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.744732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.744732 (E_RNA) where: Base-Base interactions energy: -214.552 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.152 local terms energy: -99.040084 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -25.333 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -307.470623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.470623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.470623 (E_RNA) where: Base-Base interactions energy: -207.855 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.553 local terms energy: -99.062210 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -28.150 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: 108 Temperature: 1.000000 Total energy: -269.249411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.249411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.249411 (E_RNA) where: Base-Base interactions energy: -173.426 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.539 local terms energy: -95.283818 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -239.756438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.756438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.756438 (E_RNA) where: Base-Base interactions energy: -159.382 where: short stacking energy: -72.859 Base-Backbone interact. energy: -0.191 local terms energy: -80.183082 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -243.447282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.447282 (E_RNA) where: Base-Base interactions energy: -160.905 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.004 local terms energy: -82.538664 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -258.805535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.805535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.805535 (E_RNA) where: Base-Base interactions energy: -159.116 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.085 local terms energy: -99.604558 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -218.211053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.211053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.211053 (E_RNA) where: Base-Base interactions energy: -127.520 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.441 local terms energy: -90.249692 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -110.502106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.502106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.502106 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -34.498 Base-Backbone interact. energy: -0.653 local terms energy: -61.936785 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -105.309958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.309958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.309958 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -35.437 Base-Backbone interact. energy: -0.331 local terms energy: -65.388477 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -93.748761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.748761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.748761 (E_RNA) where: Base-Base interactions energy: -34.645 where: short stacking energy: -30.247 Base-Backbone interact. energy: -0.175 local terms energy: -58.929179 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -311.482568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.482568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.482568 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.007 local terms energy: -91.449217 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -306.776821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.776821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.776821 (E_RNA) where: Base-Base interactions energy: -205.887 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.551 local terms energy: -100.339405 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -274.955142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955142 (E_RNA) where: Base-Base interactions energy: -183.016 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.082 local terms energy: -91.857276 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -247.102906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.102906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.102906 (E_RNA) where: Base-Base interactions energy: -165.792 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.083 local terms energy: -81.228070 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -231.283696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.283696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.283696 (E_RNA) where: Base-Base interactions energy: -149.856 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.187 local terms energy: -81.241051 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -233.945817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.945817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.945817 (E_RNA) where: Base-Base interactions energy: -153.818 where: short stacking energy: -72.956 Base-Backbone interact. energy: -0.007 local terms energy: -80.121033 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -17.577 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -215.996215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.996215 (E_RNA) where: Base-Base interactions energy: -133.162 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.057 local terms energy: -82.776421 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -15.924 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -108.883698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.883698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.883698 (E_RNA) where: Base-Base interactions energy: -40.546 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.561 local terms energy: -67.776759 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -99.841495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.841495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.841495 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.186 local terms energy: -58.597951 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -9.215 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -96.671698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.671698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.671698 (E_RNA) where: Base-Base interactions energy: -35.670 where: short stacking energy: -33.080 Base-Backbone interact. energy: -0.145 local terms energy: -60.856517 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -313.382167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.382167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.382167 (E_RNA) where: Base-Base interactions energy: -219.800 where: short stacking energy: -95.998 Base-Backbone interact. energy: -0.385 local terms energy: -93.197609 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -25.012 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -310.465226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.465226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.465226 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.005 local terms energy: -95.255583 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -270.284415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.284415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.284415 (E_RNA) where: Base-Base interactions energy: -175.993 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.312 local terms energy: -93.979439 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -26.215 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -267.097302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.097302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.097302 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.672 local terms energy: -91.427213 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -21.365 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -243.251961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.251961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.251961 (E_RNA) where: Base-Base interactions energy: -156.004 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.293 local terms energy: -86.954498 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -233.461504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461504 (E_RNA) where: Base-Base interactions energy: -147.159 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.980 local terms energy: -85.321947 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -214.538233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.538233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.538233 (E_RNA) where: Base-Base interactions energy: -129.043 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.080 local terms energy: -85.414968 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -153.748245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.748245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.748245 (E_RNA) where: Base-Base interactions energy: -87.122 where: short stacking energy: -55.984 Base-Backbone interact. energy: 2.927 local terms energy: -69.553479 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -99.068482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.068482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.068482 (E_RNA) where: Base-Base interactions energy: -33.906 where: short stacking energy: -22.076 Base-Backbone interact. energy: -0.066 local terms energy: -65.096203 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: 4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -94.579262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.579262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.579262 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -33.809 Base-Backbone interact. energy: 4.585 local terms energy: -64.149012 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -314.878758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.878758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.878758 (E_RNA) where: Base-Base interactions energy: -217.668 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.239 local terms energy: -96.971311 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -313.605343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.605343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.605343 (E_RNA) where: Base-Base interactions energy: -217.145 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.851 local terms energy: -95.609016 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -27.090 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -273.850790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.850790 (E_RNA) where: Base-Base interactions energy: -168.179 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.433 local terms energy: -105.239567 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -246.606346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.606346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.606346 (E_RNA) where: Base-Base interactions energy: -153.006 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.182 local terms energy: -93.418770 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -24.302 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -247.061646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.061646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.061646 (E_RNA) where: Base-Base interactions energy: -157.333 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.113 local terms energy: -89.615610 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -259.546514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.546514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.546514 (E_RNA) where: Base-Base interactions energy: -172.518 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.215 local terms energy: -86.814121 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -220.282647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.282647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.282647 (E_RNA) where: Base-Base interactions energy: -141.245 where: short stacking energy: -64.238 Base-Backbone interact. energy: -0.186 local terms energy: -78.851713 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.758 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -156.560093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.560093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.560093 (E_RNA) where: Base-Base interactions energy: -82.840 where: short stacking energy: -46.460 Base-Backbone interact. energy: -0.866 local terms energy: -72.854161 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -102.934914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.934914 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -36.381 Base-Backbone interact. energy: -0.313 local terms energy: -64.565103 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -3.381 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -90.696791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.696791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.696791 (E_RNA) where: Base-Base interactions energy: -27.186 where: short stacking energy: -27.768 Base-Backbone interact. energy: 2.226 local terms energy: -65.736582 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -317.674284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.674284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.674284 (E_RNA) where: Base-Base interactions energy: -216.512 where: short stacking energy: -85.047 Base-Backbone interact. energy: -0.828 local terms energy: -100.334793 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -305.882230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.882230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.882230 (E_RNA) where: Base-Base interactions energy: -216.141 where: short stacking energy: -90.023 Base-Backbone interact. energy: 0.636 local terms energy: -90.377466 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -264.589902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.589902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.589902 (E_RNA) where: Base-Base interactions energy: -167.477 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.135 local terms energy: -96.977040 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -263.167271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.167271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.167271 (E_RNA) where: Base-Base interactions energy: -168.648 where: short stacking energy: -82.313 Base-Backbone interact. energy: -0.165 local terms energy: -94.354286 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -265.929813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.929813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.929813 (E_RNA) where: Base-Base interactions energy: -163.150 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.533 local terms energy: -102.246696 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -253.407487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.407487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.407487 (E_RNA) where: Base-Base interactions energy: -173.853 where: short stacking energy: -85.028 Base-Backbone interact. energy: -0.091 local terms energy: -79.463459 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -200.367617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.367617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.367617 (E_RNA) where: Base-Base interactions energy: -131.015 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.171 local terms energy: -69.181577 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -104.241171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.241171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.241171 (E_RNA) where: Base-Base interactions energy: -39.205 where: short stacking energy: -27.206 Base-Backbone interact. energy: -1.364 local terms energy: -63.672198 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -108.003817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.003817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.003817 (E_RNA) where: Base-Base interactions energy: -40.459 where: short stacking energy: -36.783 Base-Backbone interact. energy: -0.127 local terms energy: -67.418087 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -6.840 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -86.334403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.334403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.334403 (E_RNA) where: Base-Base interactions energy: -26.928 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.067 local terms energy: -59.339168 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -1.184 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -321.845015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.845015 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -94.124 Base-Backbone interact. energy: 0.118 local terms energy: -95.903426 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -310.145048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.145048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.145048 (E_RNA) where: Base-Base interactions energy: -207.959 where: short stacking energy: -82.685 Base-Backbone interact. energy: -0.785 local terms energy: -101.401617 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -268.557588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.557588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.557588 (E_RNA) where: Base-Base interactions energy: -172.046 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.053 local terms energy: -96.458714 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -258.565229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.565229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.565229 (E_RNA) where: Base-Base interactions energy: -171.572 where: short stacking energy: -77.895 Base-Backbone interact. energy: -0.112 local terms energy: -86.881196 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -242.605518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.605518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.605518 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.205 local terms energy: -91.414096 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -208.930836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.930836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.930836 (E_RNA) where: Base-Base interactions energy: -127.732 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.984 local terms energy: -80.214896 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -16.901 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -239.406045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.406045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.406045 (E_RNA) where: Base-Base interactions energy: -151.589 where: short stacking energy: -73.071 Base-Backbone interact. energy: -0.117 local terms energy: -87.700325 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -115.677131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.677131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.677131 (E_RNA) where: Base-Base interactions energy: -50.807 where: short stacking energy: -22.206 Base-Backbone interact. energy: -0.772 local terms energy: -64.098309 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -111.359658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.359658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.359658 (E_RNA) where: Base-Base interactions energy: -50.378 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.569 local terms energy: -60.413394 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -3.411 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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -102.276756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.276756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.276756 (E_RNA) where: Base-Base interactions energy: -31.467 where: short stacking energy: -31.467 Base-Backbone interact. energy: -0.187 local terms energy: -70.623405 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -7.467 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: 114 Temperature: 0.900000 Total energy: -315.616944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.616944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.616944 (E_RNA) where: Base-Base interactions energy: -221.459 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.319 local terms energy: -93.839417 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -27.374 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -318.997304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.997304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.997304 (E_RNA) where: Base-Base interactions energy: -221.519 where: short stacking energy: -90.836 Base-Backbone interact. energy: -1.032 local terms energy: -96.446380 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -26.116 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -279.177812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.177812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.177812 (E_RNA) where: Base-Base interactions energy: -180.217 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.095 local terms energy: -98.865840 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -262.952641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.952641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.952641 (E_RNA) where: Base-Base interactions energy: -165.790 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.079 local terms energy: -97.082901 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -234.750055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.750055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.750055 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -84.062 Base-Backbone interact. energy: -0.621 local terms energy: -74.003598 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -217.243834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.243834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.243834 (E_RNA) where: Base-Base interactions energy: -131.036 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.785 local terms energy: -85.423082 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -218.228581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.228581 (E_RNA) where: Base-Base interactions energy: -147.014 where: short stacking energy: -71.021 Base-Backbone interact. energy: 0.330 local terms energy: -71.544464 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -107.381003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.381003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.381003 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -33.167 Base-Backbone interact. energy: -0.133 local terms energy: -63.640565 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -5.252 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -94.184721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.184721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.184721 (E_RNA) where: Base-Base interactions energy: -37.710 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.215 local terms energy: -56.260453 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -96.436294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.436294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.436294 (E_RNA) where: Base-Base interactions energy: -41.703 where: short stacking energy: -35.236 Base-Backbone interact. energy: 0.498 local terms energy: -55.231837 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -11.957 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: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -307.532514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.532514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.532514 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -91.813 Base-Backbone interact. energy: -0.540 local terms energy: -99.418539 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -26.351 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -318.963468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.963468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.963468 (E_RNA) where: Base-Base interactions energy: -223.590 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.003 local terms energy: -95.370726 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -271.009380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.009380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.009380 (E_RNA) where: Base-Base interactions energy: -178.911 where: short stacking energy: -90.349 Base-Backbone interact. energy: -1.207 local terms energy: -90.891510 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -262.597072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.597072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.597072 (E_RNA) where: Base-Base interactions energy: -165.560 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.428 local terms energy: -96.609446 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -26.935 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -240.738544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.738544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.738544 (E_RNA) where: Base-Base interactions energy: -154.247 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.537 local terms energy: -85.954434 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -14.404 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -221.482694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.482694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.482694 (E_RNA) where: Base-Base interactions energy: -146.190 where: short stacking energy: -68.790 Base-Backbone interact. energy: 0.850 local terms energy: -76.142781 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -223.178620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.178620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.178620 (E_RNA) where: Base-Base interactions energy: -149.417 where: short stacking energy: -70.518 Base-Backbone interact. energy: 0.262 local terms energy: -74.024099 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.520 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -117.246613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.246613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.246613 (E_RNA) where: Base-Base interactions energy: -57.382 where: short stacking energy: -38.622 Base-Backbone interact. energy: 2.065 local terms energy: -61.930142 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -7.285 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -118.790896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.790896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.790896 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -50.385 Base-Backbone interact. energy: -0.021 local terms energy: -68.384951 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -95.348381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.348381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.348381 (E_RNA) where: Base-Base interactions energy: -26.378 where: short stacking energy: -25.857 Base-Backbone interact. energy: 1.426 local terms energy: -70.396008 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -305.418898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.418898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.418898 (E_RNA) where: Base-Base interactions energy: -208.510 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.459 local terms energy: -96.450356 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -14.915 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -307.613339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.613339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.613339 (E_RNA) where: Base-Base interactions energy: -213.420 where: short stacking energy: -88.048 Base-Backbone interact. energy: -0.084 local terms energy: -94.109754 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -26.657 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -264.695531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.695531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.695531 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.007 local terms energy: -91.312578 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -23.063 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -254.638882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.638882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638882 (E_RNA) where: Base-Base interactions energy: -172.430 where: short stacking energy: -85.538 Base-Backbone interact. energy: 0.203 local terms energy: -82.412149 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -217.205037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.205037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.205037 (E_RNA) where: Base-Base interactions energy: -151.306 where: short stacking energy: -69.649 Base-Backbone interact. energy: -0.677 local terms energy: -65.222654 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -10.346 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -242.521611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.521611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.521611 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.335 local terms energy: -83.960065 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -17.956 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -208.087973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.087973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.087973 (E_RNA) where: Base-Base interactions energy: -135.719 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.821 local terms energy: -71.547909 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -116.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.207758 (E_RNA) where: Base-Base interactions energy: -51.146 where: short stacking energy: -42.436 Base-Backbone interact. energy: -0.697 local terms energy: -64.364521 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -97.103638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.103638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.103638 (E_RNA) where: Base-Base interactions energy: -37.785 where: short stacking energy: -32.747 Base-Backbone interact. energy: -0.182 local terms energy: -59.136706 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -103.708443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.708443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.708443 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -24.685 Base-Backbone interact. energy: 0.485 local terms energy: -71.879631 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -317.825770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.825770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.825770 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -90.534 Base-Backbone interact. energy: -1.120 local terms energy: -97.570068 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -312.381449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.381449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.381449 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.940 local terms energy: -97.852753 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -27.247 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -267.691908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.691908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691908 (E_RNA) where: Base-Base interactions energy: -180.511 where: short stacking energy: -86.811 Base-Backbone interact. energy: 1.064 local terms energy: -88.244508 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -271.316307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.316307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.316307 (E_RNA) where: Base-Base interactions energy: -172.503 where: short stacking energy: -88.901 Base-Backbone interact. energy: 0.686 local terms energy: -99.499731 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -217.625345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.625345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.625345 (E_RNA) where: Base-Base interactions energy: -145.758 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.227 local terms energy: -71.640679 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -16.275 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -238.057373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.057373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.057373 (E_RNA) where: Base-Base interactions energy: -154.401 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.037 local terms energy: -83.619223 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -214.834025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.834025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.834025 (E_RNA) where: Base-Base interactions energy: -143.310 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.122 local terms energy: -71.401619 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -102.897212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.897212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.897212 (E_RNA) where: Base-Base interactions energy: -38.528 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.149 local terms energy: -64.219499 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -2.560 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -99.484751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.484751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.484751 (E_RNA) where: Base-Base interactions energy: -36.322 where: short stacking energy: -34.032 Base-Backbone interact. energy: 0.803 local terms energy: -63.965300 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -86.011880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.011880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.011880 (E_RNA) where: Base-Base interactions energy: -36.625 where: short stacking energy: -27.495 Base-Backbone interact. energy: 0.394 local terms energy: -49.781388 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -313.810966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.810966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.810966 (E_RNA) where: Base-Base interactions energy: -221.723 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.004 local terms energy: -92.083666 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -310.615120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.615120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.615120 (E_RNA) where: Base-Base interactions energy: -210.049 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.687 local terms energy: -99.879590 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -26.475 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -269.342800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.342800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.342800 (E_RNA) where: Base-Base interactions energy: -166.920 where: short stacking energy: -83.746 Base-Backbone interact. energy: -1.063 local terms energy: -101.359221 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -22.882 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: 118 Temperature: 1.050000 Total energy: -268.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.835536 (E_RNA) where: Base-Base interactions energy: -176.434 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.311 local terms energy: -92.090418 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -22.136 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -264.805015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.805015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.805015 (E_RNA) where: Base-Base interactions energy: -181.973 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.617 local terms energy: -82.214144 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -234.083585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.083585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.083585 (E_RNA) where: Base-Base interactions energy: -154.459 where: short stacking energy: -72.043 Base-Backbone interact. energy: -1.097 local terms energy: -78.527845 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -16.950 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -229.291568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.291568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.291568 (E_RNA) where: Base-Base interactions energy: -139.391 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.842 local terms energy: -89.058030 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -108.810493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.810493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.810493 (E_RNA) where: Base-Base interactions energy: -40.753 where: short stacking energy: -35.114 Base-Backbone interact. energy: -0.884 local terms energy: -67.173317 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -94.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.386155 (E_RNA) where: Base-Base interactions energy: -30.539 where: short stacking energy: -27.708 Base-Backbone interact. energy: 0.242 local terms energy: -64.089544 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -93.999099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.999099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.999099 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -25.827 Base-Backbone interact. energy: -1.344 local terms energy: -52.056427 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -316.566196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.566196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.566196 (E_RNA) where: Base-Base interactions energy: -212.087 where: short stacking energy: -86.674 Base-Backbone interact. energy: -1.745 local terms energy: -102.734536 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -310.006398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.006398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.006398 (E_RNA) where: Base-Base interactions energy: -215.564 where: short stacking energy: -91.955 Base-Backbone interact. energy: -1.044 local terms energy: -93.397907 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -276.716363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.716363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.716363 (E_RNA) where: Base-Base interactions energy: -181.797 where: short stacking energy: -92.283 Base-Backbone interact. energy: -1.184 local terms energy: -93.735313 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -251.660122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.660122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.660122 (E_RNA) where: Base-Base interactions energy: -156.989 where: short stacking energy: -68.935 Base-Backbone interact. energy: -1.171 local terms energy: -93.500607 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -24.629 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -247.152952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.152952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.152952 (E_RNA) where: Base-Base interactions energy: -165.451 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.580 local terms energy: -81.122708 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -18.843 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -265.077511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.077511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.077511 (E_RNA) where: Base-Base interactions energy: -182.460 where: short stacking energy: -78.861 Base-Backbone interact. energy: -0.440 local terms energy: -82.178291 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -23.455 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -203.918015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.918015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.918015 (E_RNA) where: Base-Base interactions energy: -130.739 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.093 local terms energy: -73.086372 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -104.658662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658662 (E_RNA) where: Base-Base interactions energy: -45.557 where: short stacking energy: -43.469 Base-Backbone interact. energy: -0.109 local terms energy: -58.993019 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.019 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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -99.432439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.432439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.432439 (E_RNA) where: Base-Base interactions energy: -35.149 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.568 local terms energy: -63.715620 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -88.631215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.631215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.631215 (E_RNA) where: Base-Base interactions energy: -25.098 where: short stacking energy: -24.815 Base-Backbone interact. energy: 0.818 local terms energy: -64.351912 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -8.012 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -314.588058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.588058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.588058 (E_RNA) where: Base-Base interactions energy: -217.809 where: short stacking energy: -99.717 Base-Backbone interact. energy: -1.544 local terms energy: -95.234940 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -308.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.573961 (E_RNA) where: Base-Base interactions energy: -207.829 where: short stacking energy: -86.358 Base-Backbone interact. energy: -2.030 local terms energy: -98.715142 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -257.533599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.533599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.533599 (E_RNA) where: Base-Base interactions energy: -171.086 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.259 local terms energy: -86.188588 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -21.315 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -261.738262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.738262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.738262 (E_RNA) where: Base-Base interactions energy: -171.949 where: short stacking energy: -92.619 Base-Backbone interact. energy: -0.019 local terms energy: -89.770161 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -285.079762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.079762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.079762 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.778 local terms energy: -89.215635 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -250.938984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.938984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.938984 (E_RNA) where: Base-Base interactions energy: -166.265 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.557 local terms energy: -84.117318 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -22.451 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -205.295426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.295426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.295426 (E_RNA) where: Base-Base interactions energy: -132.154 where: short stacking energy: -66.292 Base-Backbone interact. energy: -0.095 local terms energy: -73.046786 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -14.686 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: 120 Temperature: 1.250000 Total energy: -95.068365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.068365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.068365 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -38.505 Base-Backbone interact. energy: -0.044 local terms energy: -56.519518 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -5.740 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -112.240418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.240418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.240418 (E_RNA) where: Base-Base interactions energy: -45.011 where: short stacking energy: -35.320 Base-Backbone interact. energy: -0.309 local terms energy: -66.921152 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -102.713386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.713386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.713386 (E_RNA) where: Base-Base interactions energy: -43.843 where: short stacking energy: -43.843 Base-Backbone interact. energy: -0.151 local terms energy: -58.719588 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -5.951 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -323.491008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.491008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.491008 (E_RNA) where: Base-Base interactions energy: -225.132 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.231 local terms energy: -98.127551 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -314.342359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.342359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.342359 (E_RNA) where: Base-Base interactions energy: -218.109 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.991 local terms energy: -95.242611 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -270.541092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.541092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.541092 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.361 local terms energy: -91.519614 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -300.351932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.351932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.351932 (E_RNA) where: Base-Base interactions energy: -202.495 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.133 local terms energy: -97.724275 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -265.134965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.134965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.134965 (E_RNA) where: Base-Base interactions energy: -172.779 where: short stacking energy: -86.646 Base-Backbone interact. energy: 0.410 local terms energy: -92.765854 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -20.809 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -241.694126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.694126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.694126 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.890 local terms energy: -87.435990 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -184.730390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.730390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.730390 (E_RNA) where: Base-Base interactions energy: -103.544 where: short stacking energy: -55.937 Base-Backbone interact. energy: -0.014 local terms energy: -81.172973 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -104.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.845791 (E_RNA) where: Base-Base interactions energy: -41.691 where: short stacking energy: -36.812 Base-Backbone interact. energy: 0.087 local terms energy: -63.241823 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -2.006 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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -92.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.733655 (E_RNA) where: Base-Base interactions energy: -47.617 where: short stacking energy: -47.617 Base-Backbone interact. energy: 0.969 local terms energy: -46.084695 where: bonds (distance) C4'-P energy: -8.850 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -10.457 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -100.343120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.343120 (E_RNA) where: Base-Base interactions energy: -41.151 where: short stacking energy: -16.494 Base-Backbone interact. energy: -0.321 local terms energy: -58.870801 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: 0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -315.171107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.171107 (E_RNA) where: Base-Base interactions energy: -212.506 where: short stacking energy: -86.389 Base-Backbone interact. energy: -1.208 local terms energy: -101.457333 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -22.895 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: 122 Temperature: 0.950000 Total energy: -309.201967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.201967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.201967 (E_RNA) where: Base-Base interactions energy: -219.184 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.515 local terms energy: -89.503231 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -301.967398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.967398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.967398 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.237 local terms energy: -89.505988 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -21.153 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -268.798185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.798185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.798185 (E_RNA) where: Base-Base interactions energy: -169.764 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.267 local terms energy: -98.767228 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -246.293334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.293334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.293334 (E_RNA) where: Base-Base interactions energy: -158.213 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.351 local terms energy: -87.729512 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -228.561471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561471 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.244 local terms energy: -84.673288 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -179.534963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.534963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.534963 (E_RNA) where: Base-Base interactions energy: -108.743 where: short stacking energy: -58.715 Base-Backbone interact. energy: -0.888 local terms energy: -69.903846 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -151.667302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.667302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.667302 (E_RNA) where: Base-Base interactions energy: -92.460 where: short stacking energy: -42.144 Base-Backbone interact. energy: -0.241 local terms energy: -58.966757 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -104.229162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.229162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.229162 (E_RNA) where: Base-Base interactions energy: -41.169 where: short stacking energy: -40.982 Base-Backbone interact. energy: 0.234 local terms energy: -63.294305 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -6.333 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: 122 Temperature: 1.350000 Total energy: -92.577753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.577753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.577753 (E_RNA) where: Base-Base interactions energy: -32.520 where: short stacking energy: -30.426 Base-Backbone interact. energy: -0.112 local terms energy: -59.946045 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -322.131968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.131968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.131968 (E_RNA) where: Base-Base interactions energy: -220.961 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.649 local terms energy: -100.522391 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -313.030476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.030476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.030476 (E_RNA) where: Base-Base interactions energy: -213.132 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.897 local terms energy: -99.001085 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -304.567244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.567244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.567244 (E_RNA) where: Base-Base interactions energy: -207.329 where: short stacking energy: -87.213 Base-Backbone interact. energy: -2.372 local terms energy: -94.866049 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -16.881 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: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -242.435196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.435196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.435196 (E_RNA) where: Base-Base interactions energy: -149.658 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.080 local terms energy: -92.696981 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -250.277512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.277512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.277512 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.035 local terms energy: -87.501674 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -164.379664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.379664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.379664 (E_RNA) where: Base-Base interactions energy: -94.627 where: short stacking energy: -50.632 Base-Backbone interact. energy: 0.277 local terms energy: -70.029973 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -15.604 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -209.851213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.851213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.851213 (E_RNA) where: Base-Base interactions energy: -132.171 where: short stacking energy: -63.991 Base-Backbone interact. energy: 1.448 local terms energy: -79.128635 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -15.848 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -102.737881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.737881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.737881 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -29.506 Base-Backbone interact. energy: -0.759 local terms energy: -65.093940 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -5.374 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -149.806829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.806829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.806829 (E_RNA) where: Base-Base interactions energy: -93.913 where: short stacking energy: -43.723 Base-Backbone interact. energy: 1.389 local terms energy: -57.283052 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -4.047 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: 123 Temperature: 1.350000 Total energy: -91.093086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.093086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.093086 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.230 local terms energy: -58.933135 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: 0.482 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -318.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.725368 (E_RNA) where: Base-Base interactions energy: -217.932 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.023 local terms energy: -100.770514 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -313.734169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.734169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734169 (E_RNA) where: Base-Base interactions energy: -212.271 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.075 local terms energy: -101.388215 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -297.049408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049408 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.053 local terms energy: -90.836636 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -26.688 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -242.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.766712 (E_RNA) where: Base-Base interactions energy: -155.313 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.348 local terms energy: -87.104914 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -21.843 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -196.880630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.880630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.880630 (E_RNA) where: Base-Base interactions energy: -127.068 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.403 local terms energy: -69.410070 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -193.253743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253743 (E_RNA) where: Base-Base interactions energy: -118.734 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.586 local terms energy: -73.934229 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -11.212 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -217.103878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.103878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.103878 (E_RNA) where: Base-Base interactions energy: -139.106 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.577 local terms energy: -77.420898 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -111.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.453280 (E_RNA) where: Base-Base interactions energy: -42.701 where: short stacking energy: -40.849 Base-Backbone interact. energy: -0.075 local terms energy: -68.677053 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -96.958553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.958553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.958553 (E_RNA) where: Base-Base interactions energy: -44.669 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.338 local terms energy: -51.951811 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -9.377 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -167.929620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.929620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.929620 (E_RNA) where: Base-Base interactions energy: -104.061 where: short stacking energy: -44.422 Base-Backbone interact. energy: 0.821 local terms energy: -64.689411 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -317.924007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.924007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.924007 (E_RNA) where: Base-Base interactions energy: -216.250 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.009 local terms energy: -101.665205 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -28.551 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -301.138305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.138305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.138305 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.004 local terms energy: -80.824447 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -311.343779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.343779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.343779 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.283 local terms energy: -91.677171 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -27.526 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: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -217.456612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.456612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.456612 (E_RNA) where: Base-Base interactions energy: -127.035 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.063 local terms energy: -90.358652 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -241.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.301679 (E_RNA) where: Base-Base interactions energy: -147.687 where: short stacking energy: -78.820 Base-Backbone interact. energy: -3.134 local terms energy: -90.480880 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -217.161744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.161744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.161744 (E_RNA) where: Base-Base interactions energy: -140.862 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.266 local terms energy: -76.034118 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -197.251984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.251984 (E_RNA) where: Base-Base interactions energy: -121.274 where: short stacking energy: -50.744 Base-Backbone interact. energy: -0.211 local terms energy: -75.766715 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -10.495 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -106.951497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.951497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.951497 (E_RNA) where: Base-Base interactions energy: -37.858 where: short stacking energy: -37.858 Base-Backbone interact. energy: -0.173 local terms energy: -68.920624 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -91.982124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.982124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.982124 (E_RNA) where: Base-Base interactions energy: -34.257 where: short stacking energy: -30.633 Base-Backbone interact. energy: -1.338 local terms energy: -56.386512 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -175.393592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.393592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.393592 (E_RNA) where: Base-Base interactions energy: -96.458 where: short stacking energy: -44.453 Base-Backbone interact. energy: -1.656 local terms energy: -77.279280 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -16.482 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -314.071293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.071293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.071293 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.856 local terms energy: -96.607741 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -308.088051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.088051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.088051 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -91.401 Base-Backbone interact. energy: -1.358 local terms energy: -98.930175 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -303.052596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.052596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.052596 (E_RNA) where: Base-Base interactions energy: -210.023 where: short stacking energy: -85.319 Base-Backbone interact. energy: -1.523 local terms energy: -91.506323 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -26.180 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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -231.308677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.308677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.308677 (E_RNA) where: Base-Base interactions energy: -149.533 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.102 local terms energy: -81.673434 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -18.455 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -253.561588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.561588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.561588 (E_RNA) where: Base-Base interactions energy: -168.979 where: short stacking energy: -83.939 Base-Backbone interact. energy: -0.004 local terms energy: -84.577941 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -228.909327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.909327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.909327 (E_RNA) where: Base-Base interactions energy: -146.603 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.262 local terms energy: -82.044700 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -227.740170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.740170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.740170 (E_RNA) where: Base-Base interactions energy: -151.639 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.089 local terms energy: -76.012067 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -126.359362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.359362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.359362 (E_RNA) where: Base-Base interactions energy: -60.313 where: short stacking energy: -35.271 Base-Backbone interact. energy: -0.426 local terms energy: -65.620884 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -165.093649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.093649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.093649 (E_RNA) where: Base-Base interactions energy: -93.722 where: short stacking energy: -44.067 Base-Backbone interact. energy: -0.214 local terms energy: -71.157754 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -90.915997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.915997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.915997 (E_RNA) where: Base-Base interactions energy: -20.506 where: short stacking energy: -19.451 Base-Backbone interact. energy: 1.379 local terms energy: -71.788342 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: 0.373 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -317.100737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.100737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.100737 (E_RNA) where: Base-Base interactions energy: -220.053 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.872 local terms energy: -96.175991 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -312.623408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.623408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.623408 (E_RNA) where: Base-Base interactions energy: -212.146 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.744 local terms energy: -99.733292 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -27.020 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -311.276744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.276744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.276744 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.474 local terms energy: -86.441410 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -26.419 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -245.459502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.459502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.459502 (E_RNA) where: Base-Base interactions energy: -161.336 where: short stacking energy: -76.030 Base-Backbone interact. energy: -0.103 local terms energy: -84.020892 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -219.004830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.004830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.004830 (E_RNA) where: Base-Base interactions energy: -136.640 where: short stacking energy: -70.541 Base-Backbone interact. energy: -0.034 local terms energy: -82.330652 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -228.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.400103 (E_RNA) where: Base-Base interactions energy: -148.261 where: short stacking energy: -65.466 Base-Backbone interact. energy: 0.163 local terms energy: -80.302408 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -13.912 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -230.930468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.930468 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -68.190 Base-Backbone interact. energy: -1.051 local terms energy: -79.311463 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -14.789 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -185.252184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.252184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.252184 (E_RNA) where: Base-Base interactions energy: -113.262 where: short stacking energy: -58.123 Base-Backbone interact. energy: 0.691 local terms energy: -72.681602 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -108.146232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.146232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.146232 (E_RNA) where: Base-Base interactions energy: -56.805 where: short stacking energy: -28.405 Base-Backbone interact. energy: -0.269 local terms energy: -51.072044 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -3.571 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -91.970368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.970368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.970368 (E_RNA) where: Base-Base interactions energy: -36.284 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.113 local terms energy: -55.573487 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -322.560719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.560719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560719 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.414 local terms energy: -96.261750 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -25.645 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -314.547369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.547369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547369 (E_RNA) where: Base-Base interactions energy: -214.727 where: short stacking energy: -86.551 Base-Backbone interact. energy: -0.099 local terms energy: -99.721319 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -310.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.542384 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -90.623 Base-Backbone interact. energy: -1.520 local terms energy: -94.972061 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -265.374757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.374757 (E_RNA) where: Base-Base interactions energy: -170.582 where: short stacking energy: -87.214 Base-Backbone interact. energy: -1.753 local terms energy: -93.039696 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -224.242062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.242062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.242062 (E_RNA) where: Base-Base interactions energy: -136.250 where: short stacking energy: -70.381 Base-Backbone interact. energy: -0.014 local terms energy: -87.977743 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -17.572 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -224.071821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.071821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.071821 (E_RNA) where: Base-Base interactions energy: -136.057 where: short stacking energy: -73.886 Base-Backbone interact. energy: -0.376 local terms energy: -87.638867 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -16.617 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -190.341022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.341022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.341022 (E_RNA) where: Base-Base interactions energy: -109.664 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.211 local terms energy: -80.465689 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -227.768130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.768130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.768130 (E_RNA) where: Base-Base interactions energy: -146.829 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.055 local terms energy: -80.884914 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -19.826 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: 128 Temperature: 1.300000 Total energy: -127.772060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.772060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.772060 (E_RNA) where: Base-Base interactions energy: -74.013 where: short stacking energy: -41.556 Base-Backbone interact. energy: -0.124 local terms energy: -53.635574 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -90.499903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.499903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.499903 (E_RNA) where: Base-Base interactions energy: -29.025 where: short stacking energy: -26.344 Base-Backbone interact. energy: -0.772 local terms energy: -60.702751 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -319.990034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.990034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.990034 (E_RNA) where: Base-Base interactions energy: -221.719 where: short stacking energy: -93.059 Base-Backbone interact. energy: -1.411 local terms energy: -96.859672 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -24.796 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: 129 Temperature: 0.950000 Total energy: -315.464437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.464437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.464437 (E_RNA) where: Base-Base interactions energy: -218.742 where: short stacking energy: -96.045 Base-Backbone interact. energy: 1.117 local terms energy: -97.839444 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -299.864710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.864710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.864710 (E_RNA) where: Base-Base interactions energy: -201.910 where: short stacking energy: -88.203 Base-Backbone interact. energy: -0.004 local terms energy: -97.950408 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -264.408451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.408451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.408451 (E_RNA) where: Base-Base interactions energy: -172.429 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.002 local terms energy: -91.977462 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -236.482646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.482646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.482646 (E_RNA) where: Base-Base interactions energy: -147.176 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.031 local terms energy: -89.274826 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -225.602447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.602447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.602447 (E_RNA) where: Base-Base interactions energy: -143.315 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.995 local terms energy: -81.293267 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.078 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -173.753994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.753994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.753994 (E_RNA) where: Base-Base interactions energy: -109.141 where: short stacking energy: -62.314 Base-Backbone interact. energy: -0.396 local terms energy: -64.217082 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -7.487 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: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -198.027333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.027333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.027333 (E_RNA) where: Base-Base interactions energy: -121.571 where: short stacking energy: -53.301 Base-Backbone interact. energy: 2.552 local terms energy: -79.008553 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -116.342603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.342603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.342603 (E_RNA) where: Base-Base interactions energy: -65.511 where: short stacking energy: -31.018 Base-Backbone interact. energy: -0.433 local terms energy: -50.398128 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.428 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -87.146946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.146946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.146946 (E_RNA) where: Base-Base interactions energy: -29.979 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.339 local terms energy: -56.829369 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -11.018 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -313.878718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.878718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.878718 (E_RNA) where: Base-Base interactions energy: -213.742 where: short stacking energy: -90.089 Base-Backbone interact. energy: -2.048 local terms energy: -98.088541 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -308.790915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.790915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.790915 (E_RNA) where: Base-Base interactions energy: -209.340 where: short stacking energy: -85.469 Base-Backbone interact. energy: -2.127 local terms energy: -97.324004 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -267.306278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.306278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.306278 (E_RNA) where: Base-Base interactions energy: -169.904 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.190 local terms energy: -97.212535 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -286.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923919 (E_RNA) where: Base-Base interactions energy: -190.024 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.007 local terms energy: -96.892882 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -26.135 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: 130 Temperature: 1.100000 Total energy: -215.292775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.292775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.292775 (E_RNA) where: Base-Base interactions energy: -130.326 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.402 local terms energy: -84.564735 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -15.410 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -257.097557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.097557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.097557 (E_RNA) where: Base-Base interactions energy: -165.629 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.480 local terms energy: -90.988576 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -203.368301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.368301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.368301 (E_RNA) where: Base-Base interactions energy: -124.229 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.105 local terms energy: -79.034174 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -191.884752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.884752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.884752 (E_RNA) where: Base-Base interactions energy: -116.838 where: short stacking energy: -60.277 Base-Backbone interact. energy: -0.187 local terms energy: -74.859460 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -18.357 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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -98.948923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.948923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.948923 (E_RNA) where: Base-Base interactions energy: -40.324 where: short stacking energy: -40.324 Base-Backbone interact. energy: -0.161 local terms energy: -58.464419 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -6.526 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: 130 Temperature: 1.350000 Total energy: -102.451997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.451997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.451997 (E_RNA) where: Base-Base interactions energy: -42.164 where: short stacking energy: -26.308 Base-Backbone interact. energy: 0.417 local terms energy: -60.705172 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 0.515 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: 131 Temperature: 0.900000 Total energy: -318.479820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.479820 (E_RNA) where: Base-Base interactions energy: -215.129 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.413 local terms energy: -102.938045 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -305.128861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.128861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.128861 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.024 local terms energy: -97.583754 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -274.014300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.014300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.014300 (E_RNA) where: Base-Base interactions energy: -175.037 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.302 local terms energy: -98.675872 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -297.626762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.626762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.626762 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.018 local terms energy: -96.513576 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -25.833 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -244.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.379847 (E_RNA) where: Base-Base interactions energy: -150.789 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.074 local terms energy: -93.517032 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -248.885588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.885588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.885588 (E_RNA) where: Base-Base interactions energy: -155.310 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.892 local terms energy: -92.683111 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -231.407222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.407222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.407222 (E_RNA) where: Base-Base interactions energy: -152.657 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.924 local terms energy: -77.825837 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -185.039025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.039025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.039025 (E_RNA) where: Base-Base interactions energy: -115.995 where: short stacking energy: -59.048 Base-Backbone interact. energy: 0.562 local terms energy: -69.605527 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -92.206296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.206296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.206296 (E_RNA) where: Base-Base interactions energy: -40.365 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.294 local terms energy: -51.547854 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -4.432 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -95.275982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.275982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.275982 (E_RNA) where: Base-Base interactions energy: -32.424 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.015 local terms energy: -62.836739 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.305 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -312.807927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.807927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.807927 (E_RNA) where: Base-Base interactions energy: -216.870 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.164 local terms energy: -95.774377 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -315.257398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.257398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.257398 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -93.313 Base-Backbone interact. energy: -2.375 local terms energy: -91.379123 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -300.237024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.237024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.237024 (E_RNA) where: Base-Base interactions energy: -204.291 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.585 local terms energy: -95.360864 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -10.767 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -265.134323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.134323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.134323 (E_RNA) where: Base-Base interactions energy: -176.040 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.223 local terms energy: -88.871413 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -246.644417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.644417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.644417 (E_RNA) where: Base-Base interactions energy: -158.041 where: short stacking energy: -80.181 Base-Backbone interact. energy: -0.207 local terms energy: -88.396436 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -230.138270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.138270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.138270 (E_RNA) where: Base-Base interactions energy: -153.591 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.245 local terms energy: -76.302344 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -14.283 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -208.722467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.722467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.722467 (E_RNA) where: Base-Base interactions energy: -141.026 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.795 local terms energy: -66.901425 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -223.260960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.260960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.260960 (E_RNA) where: Base-Base interactions energy: -132.838 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.025 local terms energy: -90.398665 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -100.976679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.976679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.976679 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -36.246 Base-Backbone interact. energy: -0.206 local terms energy: -48.987195 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -107.873680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.873680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.873680 (E_RNA) where: Base-Base interactions energy: -32.518 where: short stacking energy: -32.518 Base-Backbone interact. energy: -0.113 local terms energy: -75.242531 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -315.374461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.374461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.374461 (E_RNA) where: Base-Base interactions energy: -218.771 where: short stacking energy: -86.835 Base-Backbone interact. energy: -1.123 local terms energy: -95.480383 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -314.516462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.516462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.516462 (E_RNA) where: Base-Base interactions energy: -215.020 where: short stacking energy: -94.182 Base-Backbone interact. energy: -1.011 local terms energy: -98.485557 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -24.359 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: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -300.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.657051 (E_RNA) where: Base-Base interactions energy: -211.442 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.304 local terms energy: -88.910394 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -237.154411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.154411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.154411 (E_RNA) where: Base-Base interactions energy: -146.630 where: short stacking energy: -69.787 Base-Backbone interact. energy: -1.323 local terms energy: -89.201232 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -18.579 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -226.269647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.269647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.269647 (E_RNA) where: Base-Base interactions energy: -145.752 where: short stacking energy: -58.780 Base-Backbone interact. energy: -0.196 local terms energy: -80.321663 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -217.448125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.448125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.448125 (E_RNA) where: Base-Base interactions energy: -146.559 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.228 local terms energy: -70.661136 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -10.873 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -195.413728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.413728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.413728 (E_RNA) where: Base-Base interactions energy: -119.277 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.013 local terms energy: -76.123544 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -173.801355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.801355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.801355 (E_RNA) where: Base-Base interactions energy: -108.931 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.212 local terms energy: -64.658054 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -10.220 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -103.250324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.250324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.250324 (E_RNA) where: Base-Base interactions energy: -29.252 where: short stacking energy: -29.252 Base-Backbone interact. energy: -0.104 local terms energy: -73.894494 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -90.360220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360220 (E_RNA) where: Base-Base interactions energy: -32.982 where: short stacking energy: -31.181 Base-Backbone interact. energy: -0.126 local terms energy: -57.251563 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -317.360074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.360074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360074 (E_RNA) where: Base-Base interactions energy: -214.977 where: short stacking energy: -99.742 Base-Backbone interact. energy: -2.625 local terms energy: -99.757756 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -305.381371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.381371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.381371 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.485 local terms energy: -95.813172 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -300.098297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.098297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098297 (E_RNA) where: Base-Base interactions energy: -202.900 where: short stacking energy: -87.238 Base-Backbone interact. energy: -0.152 local terms energy: -97.046315 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -28.070 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -258.249266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.249266 (E_RNA) where: Base-Base interactions energy: -164.828 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.125 local terms energy: -93.297081 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -12.557 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -242.388394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.388394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.388394 (E_RNA) where: Base-Base interactions energy: -162.807 where: short stacking energy: -70.505 Base-Backbone interact. energy: -0.403 local terms energy: -79.177692 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -218.020635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.020635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.020635 (E_RNA) where: Base-Base interactions energy: -142.071 where: short stacking energy: -71.005 Base-Backbone interact. energy: 1.099 local terms energy: -77.048881 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -13.069 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -190.515394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.515394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.515394 (E_RNA) where: Base-Base interactions energy: -127.903 where: short stacking energy: -61.830 Base-Backbone interact. energy: -0.067 local terms energy: -62.545217 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -7.691 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -187.084459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.084459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.084459 (E_RNA) where: Base-Base interactions energy: -115.415 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.181 local terms energy: -71.489408 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -12.192 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -109.954191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.954191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.954191 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -37.213 Base-Backbone interact. energy: -0.511 local terms energy: -54.666869 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -4.360 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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -105.872093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.872093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.872093 (E_RNA) where: Base-Base interactions energy: -46.581 where: short stacking energy: -25.991 Base-Backbone interact. energy: -0.493 local terms energy: -58.798726 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.352 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -317.145500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.145500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.145500 (E_RNA) where: Base-Base interactions energy: -219.319 where: short stacking energy: -90.037 Base-Backbone interact. energy: -1.600 local terms energy: -96.226576 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -25.120 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -306.282873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.282873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.282873 (E_RNA) where: Base-Base interactions energy: -213.974 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.732 local terms energy: -91.577376 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -306.589063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.589063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.589063 (E_RNA) where: Base-Base interactions energy: -214.730 where: short stacking energy: -83.927 Base-Backbone interact. energy: -1.078 local terms energy: -90.780606 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -27.617 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -256.757748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.757748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.757748 (E_RNA) where: Base-Base interactions energy: -165.493 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.448 local terms energy: -90.816511 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -241.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.143889 (E_RNA) where: Base-Base interactions energy: -159.684 where: short stacking energy: -76.696 Base-Backbone interact. energy: -0.450 local terms energy: -81.010082 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -194.468544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.468544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.468544 (E_RNA) where: Base-Base interactions energy: -116.028 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.286 local terms energy: -78.153863 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -222.359520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359520 (E_RNA) where: Base-Base interactions energy: -147.111 where: short stacking energy: -65.752 Base-Backbone interact. energy: -1.178 local terms energy: -74.070394 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -211.272025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.272025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.272025 (E_RNA) where: Base-Base interactions energy: -135.051 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.112 local terms energy: -76.108393 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -11.431 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: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -92.885762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.885762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.885762 (E_RNA) where: Base-Base interactions energy: -42.113 where: short stacking energy: -40.025 Base-Backbone interact. energy: 1.332 local terms energy: -52.104875 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -148.041716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.041716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.041716 (E_RNA) where: Base-Base interactions energy: -94.884 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.294 local terms energy: -52.864421 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -312.885502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.885502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.885502 (E_RNA) where: Base-Base interactions energy: -214.313 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.004 local terms energy: -98.568464 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -305.094974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.094974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094974 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -89.326 Base-Backbone interact. energy: -1.572 local terms energy: -97.473081 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -291.632033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.632033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.632033 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -79.661 Base-Backbone interact. energy: -1.040 local terms energy: -82.738349 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -15.298 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -252.904248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.904248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.904248 (E_RNA) where: Base-Base interactions energy: -163.591 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.449 local terms energy: -88.864572 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -240.274747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.274747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.274747 (E_RNA) where: Base-Base interactions energy: -158.900 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.052 local terms energy: -81.322361 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -12.178 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -207.781690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.781690 (E_RNA) where: Base-Base interactions energy: -122.249 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.041 local terms energy: -85.491582 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -10.851 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -239.421773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.421773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.421773 (E_RNA) where: Base-Base interactions energy: -157.546 where: short stacking energy: -78.129 Base-Backbone interact. energy: -0.374 local terms energy: -81.501575 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -189.069067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.069067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.069067 (E_RNA) where: Base-Base interactions energy: -119.818 where: short stacking energy: -60.345 Base-Backbone interact. energy: 0.145 local terms energy: -69.396501 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -11.039 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: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -161.802107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.802107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.802107 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.357 local terms energy: -49.058646 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -6.931 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: 136 Temperature: 1.350000 Total energy: -86.483383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.483383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.483383 (E_RNA) where: Base-Base interactions energy: -26.889 where: short stacking energy: -12.833 Base-Backbone interact. energy: -0.498 local terms energy: -59.096698 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -317.321995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.321995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.321995 (E_RNA) where: Base-Base interactions energy: -215.308 where: short stacking energy: -90.240 Base-Backbone interact. energy: -0.378 local terms energy: -101.635750 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -312.656463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.656463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.656463 (E_RNA) where: Base-Base interactions energy: -217.966 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.001 local terms energy: -94.689610 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -12.583 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -282.920813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.920813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.920813 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -83.476 Base-Backbone interact. energy: -1.289 local terms energy: -90.238581 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.707 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -241.599711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599711 (E_RNA) where: Base-Base interactions energy: -156.098 where: short stacking energy: -72.515 Base-Backbone interact. energy: -1.367 local terms energy: -84.134236 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -11.380 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -245.157032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.157032 (E_RNA) where: Base-Base interactions energy: -153.278 where: short stacking energy: -77.987 Base-Backbone interact. energy: 0.367 local terms energy: -92.245834 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -218.362632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.362632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.362632 (E_RNA) where: Base-Base interactions energy: -132.859 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.039 local terms energy: -85.465047 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -18.445 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -172.057937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.057937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.057937 (E_RNA) where: Base-Base interactions energy: -107.202 where: short stacking energy: -52.694 Base-Backbone interact. energy: 0.814 local terms energy: -65.670182 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -241.224370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.224370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.224370 (E_RNA) where: Base-Base interactions energy: -151.964 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.370 local terms energy: -88.890155 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -210.812930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.812930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.812930 (E_RNA) where: Base-Base interactions energy: -137.542 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.216 local terms energy: -73.055183 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -91.377458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.377458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.377458 (E_RNA) where: Base-Base interactions energy: -30.708 where: short stacking energy: -30.708 Base-Backbone interact. energy: -0.140 local terms energy: -60.528932 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -0.531 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -311.569139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.569139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.569139 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -85.415 Base-Backbone interact. energy: -1.610 local terms energy: -95.054027 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -304.021613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.021613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.021613 (E_RNA) where: Base-Base interactions energy: -212.616 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.101 local terms energy: -91.303919 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -291.413713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.413713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.413713 (E_RNA) where: Base-Base interactions energy: -202.856 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.017 local terms energy: -88.540450 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -23.032 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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -248.301649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.301649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.301649 (E_RNA) where: Base-Base interactions energy: -157.808 where: short stacking energy: -81.242 Base-Backbone interact. energy: -2.778 local terms energy: -87.715615 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -250.452992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.452992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.452992 (E_RNA) where: Base-Base interactions energy: -165.311 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.072 local terms energy: -85.069679 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -21.588 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -214.695456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.695456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.695456 (E_RNA) where: Base-Base interactions energy: -138.211 where: short stacking energy: -70.014 Base-Backbone interact. energy: -0.498 local terms energy: -75.986031 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -243.863381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.863381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.863381 (E_RNA) where: Base-Base interactions energy: -161.920 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.790 local terms energy: -81.153070 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -9.764 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -166.693009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.693009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.693009 (E_RNA) where: Base-Base interactions energy: -96.572 where: short stacking energy: -53.212 Base-Backbone interact. energy: 2.566 local terms energy: -72.686767 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -212.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.559967 (E_RNA) where: Base-Base interactions energy: -139.727 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.220 local terms energy: -72.612365 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -90.220707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.220707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.220707 (E_RNA) where: Base-Base interactions energy: -30.684 where: short stacking energy: -27.963 Base-Backbone interact. energy: 2.411 local terms energy: -61.947459 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -310.107981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107981 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.166 local terms energy: -86.819360 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -298.810918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.810918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.810918 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.135 local terms energy: -96.605186 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -11.451 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: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -299.914655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.914655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.914655 (E_RNA) where: Base-Base interactions energy: -212.234 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.131 local terms energy: -87.549748 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -21.663 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -243.929802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.929802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.929802 (E_RNA) where: Base-Base interactions energy: -159.240 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.185 local terms energy: -84.504305 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -17.433 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -233.294964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.294964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.294964 (E_RNA) where: Base-Base interactions energy: -146.633 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.116 local terms energy: -86.546130 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -258.373216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.373216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.373216 (E_RNA) where: Base-Base interactions energy: -181.196 where: short stacking energy: -73.351 Base-Backbone interact. energy: -1.061 local terms energy: -76.115496 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -236.105230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.105230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.105230 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.034 local terms energy: -78.731710 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -218.977742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.977742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.977742 (E_RNA) where: Base-Base interactions energy: -135.198 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.265 local terms energy: -83.515117 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -157.481389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.481389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.481389 (E_RNA) where: Base-Base interactions energy: -91.074 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.025 local terms energy: -66.382546 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -103.019055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.019055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.019055 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -43.342 Base-Backbone interact. energy: -0.415 local terms energy: -58.112773 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -314.033719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.033719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.033719 (E_RNA) where: Base-Base interactions energy: -216.445 where: short stacking energy: -91.999 Base-Backbone interact. energy: -1.900 local terms energy: -95.688963 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -304.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.035482 (E_RNA) where: Base-Base interactions energy: -205.077 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.717 local terms energy: -98.241920 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -28.889 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -304.160987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.160987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.160987 (E_RNA) where: Base-Base interactions energy: -207.326 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.238 local terms energy: -96.597418 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -264.089197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.089197 (E_RNA) where: Base-Base interactions energy: -176.354 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.022 local terms energy: -87.713595 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.912 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -267.478883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.478883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478883 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -80.120 Base-Backbone interact. energy: -1.138 local terms energy: -83.656656 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -225.797475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.797475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.797475 (E_RNA) where: Base-Base interactions energy: -149.767 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.132 local terms energy: -75.899167 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -226.993959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993959 (E_RNA) where: Base-Base interactions energy: -147.454 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.389 local terms energy: -79.151125 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -14.036 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -233.450913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.450913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.450913 (E_RNA) where: Base-Base interactions energy: -154.402 where: short stacking energy: -67.564 Base-Backbone interact. energy: -1.721 local terms energy: -77.327655 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -164.367032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.367032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.367032 (E_RNA) where: Base-Base interactions energy: -103.099 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.251 local terms energy: -61.016915 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -107.936978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.936978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.936978 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.047 local terms energy: -63.885249 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -6.981 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -312.808367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.808367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.808367 (E_RNA) where: Base-Base interactions energy: -218.589 where: short stacking energy: -92.231 Base-Backbone interact. energy: -1.437 local terms energy: -92.782335 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -300.097407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.097407 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.856 local terms energy: -99.186734 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -309.485831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.485831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.485831 (E_RNA) where: Base-Base interactions energy: -214.597 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.129 local terms energy: -94.760490 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -267.121745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.121745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.121745 (E_RNA) where: Base-Base interactions energy: -177.359 where: short stacking energy: -76.638 Base-Backbone interact. energy: -0.042 local terms energy: -89.720401 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -18.136 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -261.233804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.233804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.233804 (E_RNA) where: Base-Base interactions energy: -165.866 where: short stacking energy: -86.543 Base-Backbone interact. energy: 0.437 local terms energy: -95.804876 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -220.414415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.414415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.414415 (E_RNA) where: Base-Base interactions energy: -142.205 where: short stacking energy: -63.749 Base-Backbone interact. energy: -0.597 local terms energy: -77.613000 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -16.506 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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -225.858607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.858607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.858607 (E_RNA) where: Base-Base interactions energy: -146.088 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.648 local terms energy: -79.122781 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -21.609 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -228.069389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.069389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.069389 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -65.404 Base-Backbone interact. energy: 0.674 local terms energy: -83.466200 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -174.740672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.740672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.740672 (E_RNA) where: Base-Base interactions energy: -104.277 where: short stacking energy: -52.395 Base-Backbone interact. energy: 0.537 local terms energy: -70.999981 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -107.046572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.046572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.046572 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -34.725 Base-Backbone interact. energy: -0.521 local terms energy: -59.299537 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -310.723049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.723049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.723049 (E_RNA) where: Base-Base interactions energy: -209.537 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.724 local terms energy: -100.461893 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -309.767706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.767706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.767706 (E_RNA) where: Base-Base interactions energy: -209.075 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.032 local terms energy: -100.660113 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -307.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.518983 (E_RNA) where: Base-Base interactions energy: -211.538 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.385 local terms energy: -95.595619 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -268.447910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.447910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.447910 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -75.527 Base-Backbone interact. energy: -0.064 local terms energy: -85.166583 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -19.962 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -249.912445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.912445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.912445 (E_RNA) where: Base-Base interactions energy: -156.451 where: short stacking energy: -79.412 Base-Backbone interact. energy: 2.006 local terms energy: -95.467936 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -24.771 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: 142 Temperature: 1.150000 Total energy: -210.707066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.707066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.707066 (E_RNA) where: Base-Base interactions energy: -130.019 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.839 local terms energy: -79.849728 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -232.094586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.094586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.094586 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.004 local terms energy: -82.562528 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -198.977900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.977900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.977900 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.424 local terms energy: -74.461626 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -189.327221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.327221 (E_RNA) where: Base-Base interactions energy: -123.758 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.098 local terms energy: -65.470605 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -2.650 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -16.588 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -90.737810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.737810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.737810 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -27.237 Base-Backbone interact. energy: -0.599 local terms energy: -47.719492 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -0.545 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -318.445294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.445294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.445294 (E_RNA) where: Base-Base interactions energy: -218.896 where: short stacking energy: -91.022 Base-Backbone interact. energy: -0.612 local terms energy: -98.937613 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -317.741116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.741116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.741116 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.700 local terms energy: -99.663620 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -308.548709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.548709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.548709 (E_RNA) where: Base-Base interactions energy: -213.192 where: short stacking energy: -85.981 Base-Backbone interact. energy: -0.696 local terms energy: -94.660615 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -235.267707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.267707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.267707 (E_RNA) where: Base-Base interactions energy: -151.973 where: short stacking energy: -69.530 Base-Backbone interact. energy: -0.073 local terms energy: -83.221296 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -287.361601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.361601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.361601 (E_RNA) where: Base-Base interactions energy: -202.776 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.780 local terms energy: -83.805587 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -19.195 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -235.369048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.369048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.369048 (E_RNA) where: Base-Base interactions energy: -150.742 where: short stacking energy: -79.431 Base-Backbone interact. energy: -0.005 local terms energy: -84.622252 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -196.158251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.158251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.158251 (E_RNA) where: Base-Base interactions energy: -122.724 where: short stacking energy: -61.896 Base-Backbone interact. energy: -0.816 local terms energy: -72.618665 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -16.130 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -175.618055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.618055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.618055 (E_RNA) where: Base-Base interactions energy: -113.230 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.851 local terms energy: -61.536515 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -162.513146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.513146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.513146 (E_RNA) where: Base-Base interactions energy: -101.957 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.057 local terms energy: -60.498908 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -2.876 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -95.146506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.146506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.146506 (E_RNA) where: Base-Base interactions energy: -37.083 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.229 local terms energy: -57.834741 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: 2.818 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -319.905847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.905847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.905847 (E_RNA) where: Base-Base interactions energy: -227.717 where: short stacking energy: -91.649 Base-Backbone interact. energy: -1.004 local terms energy: -91.185139 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -25.148 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -306.383466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.383466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.383466 (E_RNA) where: Base-Base interactions energy: -210.259 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.513 local terms energy: -95.611771 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -23.801 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -300.670455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.670455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.670455 (E_RNA) where: Base-Base interactions energy: -200.793 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.541 local terms energy: -99.336385 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -258.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.897784 (E_RNA) where: Base-Base interactions energy: -168.836 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.036 local terms energy: -90.026056 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.861 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -281.816817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.816817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.816817 (E_RNA) where: Base-Base interactions energy: -196.853 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.113 local terms energy: -84.851012 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -233.026327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.026327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.026327 (E_RNA) where: Base-Base interactions energy: -144.408 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.336 local terms energy: -88.281641 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -204.331427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.331427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.331427 (E_RNA) where: Base-Base interactions energy: -123.394 where: short stacking energy: -58.116 Base-Backbone interact. energy: -0.653 local terms energy: -80.283742 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -12.965 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -189.476831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.476831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.476831 (E_RNA) where: Base-Base interactions energy: -109.765 where: short stacking energy: -56.569 Base-Backbone interact. energy: -0.103 local terms energy: -79.608803 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -198.502164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.502164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.502164 (E_RNA) where: Base-Base interactions energy: -141.692 where: short stacking energy: -59.953 Base-Backbone interact. energy: -1.110 local terms energy: -55.700616 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -101.443490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.443490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.443490 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -20.919 Base-Backbone interact. energy: -0.277 local terms energy: -64.412776 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -321.480640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.480640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.480640 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -88.511 Base-Backbone interact. energy: -1.491 local terms energy: -99.972410 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -310.867329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.867329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.867329 (E_RNA) where: Base-Base interactions energy: -213.735 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.010 local terms energy: -97.122053 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -314.602378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.602378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.602378 (E_RNA) where: Base-Base interactions energy: -218.707 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.578 local terms energy: -95.317205 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -294.023603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.023603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.023603 (E_RNA) where: Base-Base interactions energy: -212.841 where: short stacking energy: -83.910 Base-Backbone interact. energy: -0.317 local terms energy: -80.865536 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -241.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.552686 (E_RNA) where: Base-Base interactions energy: -153.339 where: short stacking energy: -71.849 Base-Backbone interact. energy: -0.073 local terms energy: -88.141099 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -234.744064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.744064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.744064 (E_RNA) where: Base-Base interactions energy: -151.646 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.044 local terms energy: -83.054562 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -212.733222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.733222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.733222 (E_RNA) where: Base-Base interactions energy: -138.851 where: short stacking energy: -59.619 Base-Backbone interact. energy: -0.201 local terms energy: -73.681591 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -12.721 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -203.252791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.252791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.252791 (E_RNA) where: Base-Base interactions energy: -134.815 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.554 local terms energy: -67.884545 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.010 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -190.223621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.223621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.223621 (E_RNA) where: Base-Base interactions energy: -116.602 where: short stacking energy: -51.998 Base-Backbone interact. energy: -0.663 local terms energy: -72.958490 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -10.514 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: 145 Temperature: 1.350000 Total energy: -89.459424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.459424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.459424 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -32.634 Base-Backbone interact. energy: -0.385 local terms energy: -55.474582 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -5.053 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: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -309.890685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.890685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.890685 (E_RNA) where: Base-Base interactions energy: -214.457 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.005 local terms energy: -95.428258 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -312.921154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.921154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.921154 (E_RNA) where: Base-Base interactions energy: -215.634 where: short stacking energy: -88.940 Base-Backbone interact. energy: -2.412 local terms energy: -94.874731 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -315.797670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.797670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.797670 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.099 local terms energy: -103.303364 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -299.936632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.936632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.936632 (E_RNA) where: Base-Base interactions energy: -205.077 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.018 local terms energy: -94.842156 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -239.341477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.341477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.341477 (E_RNA) where: Base-Base interactions energy: -164.583 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.346 local terms energy: -74.412288 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -17.902 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -236.026214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.026214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.026214 (E_RNA) where: Base-Base interactions energy: -144.075 where: short stacking energy: -76.557 Base-Backbone interact. energy: -1.294 local terms energy: -90.657490 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -229.013675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.013675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.013675 (E_RNA) where: Base-Base interactions energy: -142.032 where: short stacking energy: -67.433 Base-Backbone interact. energy: -0.468 local terms energy: -86.513579 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -194.878291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.878291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.878291 (E_RNA) where: Base-Base interactions energy: -123.474 where: short stacking energy: -56.749 Base-Backbone interact. energy: 1.803 local terms energy: -73.207739 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -9.049 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -199.597953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.597953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597953 (E_RNA) where: Base-Base interactions energy: -128.498 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.642 local terms energy: -70.457456 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -9.826 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: 146 Temperature: 1.350000 Total energy: -86.327460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.327460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.327460 (E_RNA) where: Base-Base interactions energy: -34.814 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.113 local terms energy: -51.400412 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -319.390926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.390926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.390926 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.931 local terms energy: -97.346942 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -318.772095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.772095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.772095 (E_RNA) where: Base-Base interactions energy: -218.939 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.549 local terms energy: -99.284670 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -307.999497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.999497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.999497 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -89.879 Base-Backbone interact. energy: -0.782 local terms energy: -97.504744 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -26.470 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -290.152461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.152461 (E_RNA) where: Base-Base interactions energy: -199.155 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.972 local terms energy: -90.025844 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -231.449505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.449505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.449505 (E_RNA) where: Base-Base interactions energy: -151.223 where: short stacking energy: -72.045 Base-Backbone interact. energy: 0.948 local terms energy: -81.174079 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -17.263 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -237.009967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.009967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.009967 (E_RNA) where: Base-Base interactions energy: -158.428 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.031 local terms energy: -78.550506 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -19.412 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -202.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.841957 (E_RNA) where: Base-Base interactions energy: -124.835 where: short stacking energy: -53.495 Base-Backbone interact. energy: 2.053 local terms energy: -80.060350 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -211.562556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.562556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.562556 (E_RNA) where: Base-Base interactions energy: -133.745 where: short stacking energy: -65.822 Base-Backbone interact. energy: 1.331 local terms energy: -79.148081 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -197.177480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.177480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.177480 (E_RNA) where: Base-Base interactions energy: -128.178 where: short stacking energy: -52.857 Base-Backbone interact. energy: -0.290 local terms energy: -68.709496 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -88.270869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.270869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.270869 (E_RNA) where: Base-Base interactions energy: -37.654 where: short stacking energy: -31.087 Base-Backbone interact. energy: 1.263 local terms energy: -51.879255 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -5.873 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -4.524 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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -317.154454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.154454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.154454 (E_RNA) where: Base-Base interactions energy: -222.580 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.031 local terms energy: -94.543981 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -310.051002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.051002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.051002 (E_RNA) where: Base-Base interactions energy: -215.212 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.990 local terms energy: -93.848855 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -24.819 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: 148 Temperature: 1.000000 Total energy: -303.880480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.880480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.880480 (E_RNA) where: Base-Base interactions energy: -210.877 where: short stacking energy: -91.244 Base-Backbone interact. energy: -0.463 local terms energy: -92.540240 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -284.201889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.201889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.201889 (E_RNA) where: Base-Base interactions energy: -194.720 where: short stacking energy: -78.995 Base-Backbone interact. energy: -0.446 local terms energy: -89.035844 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -244.544071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.544071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.544071 (E_RNA) where: Base-Base interactions energy: -158.138 where: short stacking energy: -83.484 Base-Backbone interact. energy: -0.443 local terms energy: -85.963413 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.271 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -227.879831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.879831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.879831 (E_RNA) where: Base-Base interactions energy: -154.511 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.119 local terms energy: -73.249849 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -203.531154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.531154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.531154 (E_RNA) where: Base-Base interactions energy: -127.086 where: short stacking energy: -63.239 Base-Backbone interact. energy: -0.061 local terms energy: -76.384402 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -202.109547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.109547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.109547 (E_RNA) where: Base-Base interactions energy: -123.894 where: short stacking energy: -63.785 Base-Backbone interact. energy: 0.520 local terms energy: -78.735901 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -196.751380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.751380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.751380 (E_RNA) where: Base-Base interactions energy: -121.726 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.105 local terms energy: -74.919638 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.010 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -91.557811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.557811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.557811 (E_RNA) where: Base-Base interactions energy: -38.949 where: short stacking energy: -23.134 Base-Backbone interact. energy: -0.186 local terms energy: -52.422369 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -1.519 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -312.208502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.208502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.208502 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.571 local terms energy: -94.255570 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -28.907 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -313.648293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.648293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.648293 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.784 local terms energy: -89.885563 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -302.561293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.561293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.561293 (E_RNA) where: Base-Base interactions energy: -201.100 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.623 local terms energy: -100.837733 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -262.104934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.104934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.104934 (E_RNA) where: Base-Base interactions energy: -173.271 where: short stacking energy: -83.693 Base-Backbone interact. energy: -0.011 local terms energy: -88.822993 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -285.848922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.848922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.848922 (E_RNA) where: Base-Base interactions energy: -195.554 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.560 local terms energy: -89.734520 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -262.198436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.198436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.198436 (E_RNA) where: Base-Base interactions energy: -167.039 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.011 local terms energy: -95.148056 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -208.871439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.871439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.871439 (E_RNA) where: Base-Base interactions energy: -122.037 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.223 local terms energy: -86.611119 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -198.840393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.840393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840393 (E_RNA) where: Base-Base interactions energy: -126.830 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.006 local terms energy: -72.004711 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -9.677 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -185.326246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.326246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.326246 (E_RNA) where: Base-Base interactions energy: -106.263 where: short stacking energy: -44.390 Base-Backbone interact. energy: -0.625 local terms energy: -78.437656 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -95.246999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.246999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.246999 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -23.643 Base-Backbone interact. energy: 0.162 local terms energy: -56.139244 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: 1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -322.967428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.967428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.967428 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -90.915 Base-Backbone interact. energy: -2.140 local terms energy: -98.418877 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -306.056953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.056953 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.626 local terms energy: -91.107886 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -305.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.198620 (E_RNA) where: Base-Base interactions energy: -212.208 where: short stacking energy: -93.847 Base-Backbone interact. energy: -1.802 local terms energy: -91.188992 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -238.566387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.566387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.566387 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -69.695 Base-Backbone interact. energy: 0.951 local terms energy: -77.856238 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -290.685185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.685185 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -81.572 Base-Backbone interact. energy: 1.118 local terms energy: -94.379580 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -236.640112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.640112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.640112 (E_RNA) where: Base-Base interactions energy: -150.905 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.414 local terms energy: -85.321132 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -174.264976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.264976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.264976 (E_RNA) where: Base-Base interactions energy: -112.823 where: short stacking energy: -47.826 Base-Backbone interact. energy: 0.987 local terms energy: -62.428688 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -198.157105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.157105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.157105 (E_RNA) where: Base-Base interactions energy: -115.769 where: short stacking energy: -63.628 Base-Backbone interact. energy: 0.301 local terms energy: -82.688902 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -158.753777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.753777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.753777 (E_RNA) where: Base-Base interactions energy: -101.347 where: short stacking energy: -56.510 Base-Backbone interact. energy: -0.374 local terms energy: -57.033215 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -97.109159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.109159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.109159 (E_RNA) where: Base-Base interactions energy: -40.920 where: short stacking energy: -40.920 Base-Backbone interact. energy: 0.090 local terms energy: -56.279407 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -315.454313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.454313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.454313 (E_RNA) where: Base-Base interactions energy: -216.689 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.003 local terms energy: -98.762503 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -311.258990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.258990 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -89.905 Base-Backbone interact. energy: -1.522 local terms energy: -101.794864 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -313.671011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.671011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.671011 (E_RNA) where: Base-Base interactions energy: -216.490 where: short stacking energy: -89.376 Base-Backbone interact. energy: 0.234 local terms energy: -97.414304 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -285.059206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.059206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.059206 (E_RNA) where: Base-Base interactions energy: -194.470 where: short stacking energy: -82.189 Base-Backbone interact. energy: 1.089 local terms energy: -91.678324 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -22.220 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -240.695617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.695617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.695617 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.737 local terms energy: -93.036202 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -218.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.424605 (E_RNA) where: Base-Base interactions energy: -141.287 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.001 local terms energy: -77.135819 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -222.390561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.390561 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.394 local terms energy: -80.662045 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -9.586 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -164.434000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.434000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.434000 (E_RNA) where: Base-Base interactions energy: -93.328 where: short stacking energy: -47.688 Base-Backbone interact. energy: -1.227 local terms energy: -69.878399 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -161.784248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.784248 (E_RNA) where: Base-Base interactions energy: -100.722 where: short stacking energy: -54.604 Base-Backbone interact. energy: -0.408 local terms energy: -60.653446 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -10.186 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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -103.524919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.524919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.524919 (E_RNA) where: Base-Base interactions energy: -38.178 where: short stacking energy: -38.178 Base-Backbone interact. energy: -0.129 local terms energy: -65.218719 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -323.564680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.564680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.564680 (E_RNA) where: Base-Base interactions energy: -226.446 where: short stacking energy: -94.296 Base-Backbone interact. energy: -0.004 local terms energy: -97.114718 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -323.982721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.982721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.982721 (E_RNA) where: Base-Base interactions energy: -218.494 where: short stacking energy: -93.179 Base-Backbone interact. energy: -0.568 local terms energy: -104.920882 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -289.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.771956 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -85.799 Base-Backbone interact. energy: -0.096 local terms energy: -85.860241 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -304.356976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.356976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.356976 (E_RNA) where: Base-Base interactions energy: -202.679 where: short stacking energy: -83.362 Base-Backbone interact. energy: -1.360 local terms energy: -100.317667 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -239.328474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.328474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.328474 (E_RNA) where: Base-Base interactions energy: -154.668 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.693 local terms energy: -83.967911 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -225.945768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.945768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.945768 (E_RNA) where: Base-Base interactions energy: -147.394 where: short stacking energy: -69.651 Base-Backbone interact. energy: 0.471 local terms energy: -79.022908 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -179.541058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.541058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.541058 (E_RNA) where: Base-Base interactions energy: -106.000 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.173 local terms energy: -73.368166 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -223.903099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.903099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.903099 (E_RNA) where: Base-Base interactions energy: -147.681 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.138 local terms energy: -76.084004 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -220.541734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.541734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.541734 (E_RNA) where: Base-Base interactions energy: -142.608 where: short stacking energy: -63.825 Base-Backbone interact. energy: -0.116 local terms energy: -77.818349 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -151.309795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.309795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.309795 (E_RNA) where: Base-Base interactions energy: -93.838 where: short stacking energy: -51.178 Base-Backbone interact. energy: -0.063 local terms energy: -57.408053 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -5.815 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -316.041669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.041669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.041669 (E_RNA) where: Base-Base interactions energy: -219.824 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.620 local terms energy: -95.597234 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -25.637 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -296.847471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847471 (E_RNA) where: Base-Base interactions energy: -202.714 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.159 local terms energy: -93.973916 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -312.226002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.226002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226002 (E_RNA) where: Base-Base interactions energy: -217.148 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.007 local terms energy: -95.071701 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -26.027 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -297.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.747521 (E_RNA) where: Base-Base interactions energy: -203.609 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.001 local terms energy: -94.138067 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -246.631609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.631609 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -76.384 Base-Backbone interact. energy: -0.152 local terms energy: -79.805619 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -225.688187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.688187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.688187 (E_RNA) where: Base-Base interactions energy: -145.053 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.355 local terms energy: -80.280773 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.254 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -210.201008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.201008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.201008 (E_RNA) where: Base-Base interactions energy: -125.531 where: short stacking energy: -55.097 Base-Backbone interact. energy: -0.108 local terms energy: -84.561190 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -220.664077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.664077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.664077 (E_RNA) where: Base-Base interactions energy: -138.653 where: short stacking energy: -59.486 Base-Backbone interact. energy: 0.242 local terms energy: -82.252970 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -16.000 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -179.917638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.917638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.917638 (E_RNA) where: Base-Base interactions energy: -121.313 where: short stacking energy: -44.770 Base-Backbone interact. energy: -0.100 local terms energy: -58.504289 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -151.135963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.135963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.135963 (E_RNA) where: Base-Base interactions energy: -83.898 where: short stacking energy: -47.778 Base-Backbone interact. energy: 0.322 local terms energy: -67.559932 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -314.554498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.554498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.554498 (E_RNA) where: Base-Base interactions energy: -218.079 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.029 local terms energy: -96.446853 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -305.986333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.986333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.986333 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.093 local terms energy: -97.151670 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -298.156708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.156708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.156708 (E_RNA) where: Base-Base interactions energy: -201.683 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.050 local terms energy: -96.424183 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -27.279 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -309.013564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.013564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013564 (E_RNA) where: Base-Base interactions energy: -211.218 where: short stacking energy: -83.063 Base-Backbone interact. energy: -1.389 local terms energy: -96.407147 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -257.820978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820978 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.055 local terms energy: -87.138345 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -19.309 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -246.175280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175280 (E_RNA) where: Base-Base interactions energy: -166.654 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.176 local terms energy: -79.344560 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -225.262027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.262027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.262027 (E_RNA) where: Base-Base interactions energy: -145.931 where: short stacking energy: -65.877 Base-Backbone interact. energy: 0.486 local terms energy: -79.817816 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -209.325471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.325471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.325471 (E_RNA) where: Base-Base interactions energy: -140.456 where: short stacking energy: -64.517 Base-Backbone interact. energy: -1.015 local terms energy: -67.855312 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -12.145 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: 154 Temperature: 1.300000 Total energy: -164.432343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.432343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.432343 (E_RNA) where: Base-Base interactions energy: -108.647 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.448 local terms energy: -55.337059 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -196.529571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.529571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.529571 (E_RNA) where: Base-Base interactions energy: -132.636 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.268 local terms energy: -63.625496 where: bonds (distance) C4'-P energy: -7.765 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -7.587 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -322.875647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.875647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875647 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -85.083 Base-Backbone interact. energy: -1.508 local terms energy: -107.639786 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -312.465183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.465183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.465183 (E_RNA) where: Base-Base interactions energy: -211.370 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.004 local terms energy: -101.091491 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.757 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: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -307.886971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.886971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.886971 (E_RNA) where: Base-Base interactions energy: -211.641 where: short stacking energy: -93.892 Base-Backbone interact. energy: -0.629 local terms energy: -95.617175 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.784 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: 155 Temperature: 1.050000 Total energy: -302.670164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.670164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.670164 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.440 local terms energy: -98.640584 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -246.787606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.787606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.787606 (E_RNA) where: Base-Base interactions energy: -160.336 where: short stacking energy: -70.733 Base-Backbone interact. energy: -0.077 local terms energy: -86.375334 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -24.119 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -228.387782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.387782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387782 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -66.560 Base-Backbone interact. energy: 0.080 local terms energy: -84.498935 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -15.221 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -235.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.182587 (E_RNA) where: Base-Base interactions energy: -156.362 where: short stacking energy: -77.591 Base-Backbone interact. energy: -0.031 local terms energy: -78.789724 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -231.275258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.275258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.275258 (E_RNA) where: Base-Base interactions energy: -153.245 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.090 local terms energy: -77.940260 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -148.728312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.728312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.728312 (E_RNA) where: Base-Base interactions energy: -78.374 where: short stacking energy: -41.067 Base-Backbone interact. energy: 0.117 local terms energy: -70.471298 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -4.475 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -182.205411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.205411 (E_RNA) where: Base-Base interactions energy: -115.720 where: short stacking energy: -55.755 Base-Backbone interact. energy: 0.248 local terms energy: -66.733530 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -12.229 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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -323.304554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.304554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.304554 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.940 local terms energy: -99.386593 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -27.260 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -316.277950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.277950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.277950 (E_RNA) where: Base-Base interactions energy: -218.341 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.001 local terms energy: -97.936459 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -303.227632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.227632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.227632 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -83.391 Base-Backbone interact. energy: 0.544 local terms energy: -88.083665 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -306.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.045157 (E_RNA) where: Base-Base interactions energy: -206.279 where: short stacking energy: -89.242 Base-Backbone interact. energy: -1.981 local terms energy: -97.785011 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -235.022360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.022360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.022360 (E_RNA) where: Base-Base interactions energy: -152.899 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.725 local terms energy: -81.397758 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -18.271 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -229.372173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.372173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.372173 (E_RNA) where: Base-Base interactions energy: -149.832 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.140 local terms energy: -79.399789 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -243.907362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.907362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.907362 (E_RNA) where: Base-Base interactions energy: -163.140 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.008 local terms energy: -80.759732 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -23.611 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: 156 Temperature: 1.250000 Total energy: -211.456839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.456839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.456839 (E_RNA) where: Base-Base interactions energy: -126.146 where: short stacking energy: -69.501 Base-Backbone interact. energy: 0.103 local terms energy: -85.413647 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -159.518611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.518611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.518611 (E_RNA) where: Base-Base interactions energy: -102.308 where: short stacking energy: -47.996 Base-Backbone interact. energy: 1.235 local terms energy: -58.446203 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -7.779 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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -99.045024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.045024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.045024 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -34.890 Base-Backbone interact. energy: -1.831 local terms energy: -57.256249 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -321.102387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.102387 (E_RNA) where: Base-Base interactions energy: -214.753 where: short stacking energy: -97.462 Base-Backbone interact. energy: -1.396 local terms energy: -104.953062 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -305.321704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.321704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.321704 (E_RNA) where: Base-Base interactions energy: -208.815 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.042 local terms energy: -96.464841 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -304.184488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.184488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.184488 (E_RNA) where: Base-Base interactions energy: -208.288 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.764 local terms energy: -95.132516 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -278.574249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.574249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.574249 (E_RNA) where: Base-Base interactions energy: -183.855 where: short stacking energy: -81.599 Base-Backbone interact. energy: -0.043 local terms energy: -94.676137 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -233.899495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.899495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.899495 (E_RNA) where: Base-Base interactions energy: -148.750 where: short stacking energy: -74.368 Base-Backbone interact. energy: -0.308 local terms energy: -84.841877 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -220.276287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.276287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.276287 (E_RNA) where: Base-Base interactions energy: -143.975 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.008 local terms energy: -76.292689 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -16.362 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -212.082442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.082442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.082442 (E_RNA) where: Base-Base interactions energy: -130.449 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.811 local terms energy: -80.821678 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -221.811865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.811865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.811865 (E_RNA) where: Base-Base interactions energy: -147.468 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.452 local terms energy: -73.891402 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -21.476 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -158.504323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.504323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.504323 (E_RNA) where: Base-Base interactions energy: -100.102 where: short stacking energy: -43.430 Base-Backbone interact. energy: -0.603 local terms energy: -57.799676 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -2.047 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: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -95.356207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.356207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.356207 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.106 local terms energy: -51.017891 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -7.137 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -314.747947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.747947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.747947 (E_RNA) where: Base-Base interactions energy: -222.322 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.033 local terms energy: -92.392875 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -312.952434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.952434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.952434 (E_RNA) where: Base-Base interactions energy: -214.511 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.179 local terms energy: -98.262714 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -311.956518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.956518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.956518 (E_RNA) where: Base-Base interactions energy: -220.503 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.921 local terms energy: -90.533032 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.012 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -277.719876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.719876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.719876 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.631 local terms energy: -90.663279 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -15.545 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -228.609684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.609684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.609684 (E_RNA) where: Base-Base interactions energy: -147.504 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.931 local terms energy: -80.174207 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -237.481328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.481328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.481328 (E_RNA) where: Base-Base interactions energy: -161.790 where: short stacking energy: -79.209 Base-Backbone interact. energy: -0.084 local terms energy: -75.606885 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -18.233 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -218.979440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.979440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.979440 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.124 local terms energy: -72.600744 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -208.290023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.290023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.290023 (E_RNA) where: Base-Base interactions energy: -139.755 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.217 local terms energy: -68.317183 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -172.182200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.182200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.182200 (E_RNA) where: Base-Base interactions energy: -107.310 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.243 local terms energy: -64.629094 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -7.565 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -88.592330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.592330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.592330 (E_RNA) where: Base-Base interactions energy: -32.969 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.727 local terms energy: -54.896293 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -315.344535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.344535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.344535 (E_RNA) where: Base-Base interactions energy: -217.682 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.412 local terms energy: -97.250672 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -313.181824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.181824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.181824 (E_RNA) where: Base-Base interactions energy: -220.392 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.581 local terms energy: -92.209185 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -29.043 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: 159 Temperature: 1.000000 Total energy: -297.257055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.257055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.257055 (E_RNA) where: Base-Base interactions energy: -204.410 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.039 local terms energy: -92.808464 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -25.545 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -284.263543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.263543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.263543 (E_RNA) where: Base-Base interactions energy: -201.458 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.652 local terms energy: -82.152876 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.619 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -240.165685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.165685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.165685 (E_RNA) where: Base-Base interactions energy: -155.130 where: short stacking energy: -82.817 Base-Backbone interact. energy: -0.006 local terms energy: -85.029121 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -10.680 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -197.504095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.504095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.504095 (E_RNA) where: Base-Base interactions energy: -120.981 where: short stacking energy: -62.953 Base-Backbone interact. energy: 0.554 local terms energy: -77.076745 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -197.703473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.703473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.703473 (E_RNA) where: Base-Base interactions energy: -129.655 where: short stacking energy: -63.825 Base-Backbone interact. energy: -0.053 local terms energy: -67.995150 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -15.101 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -168.294530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.294530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.294530 (E_RNA) where: Base-Base interactions energy: -98.590 where: short stacking energy: -45.771 Base-Backbone interact. energy: 1.492 local terms energy: -71.196162 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -6.048 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -212.591372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.591372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.591372 (E_RNA) where: Base-Base interactions energy: -130.295 where: short stacking energy: -67.034 Base-Backbone interact. energy: -0.047 local terms energy: -82.249305 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -13.303 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -94.578971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.578971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.578971 (E_RNA) where: Base-Base interactions energy: -35.207 where: short stacking energy: -26.934 Base-Backbone interact. energy: 0.807 local terms energy: -60.179211 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -6.849 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -315.785880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.785880 (E_RNA) where: Base-Base interactions energy: -213.307 where: short stacking energy: -79.484 Base-Backbone interact. energy: -1.306 local terms energy: -101.172160 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -318.714007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.714007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.714007 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.949 local terms energy: -96.370932 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -27.363 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -303.635896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.635896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.635896 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.253 local terms energy: -101.157030 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -288.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.793622 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.006 local terms energy: -91.916494 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -16.522 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -243.693787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.693787 (E_RNA) where: Base-Base interactions energy: -151.897 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.017 local terms energy: -91.779902 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -229.109192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.109192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.109192 (E_RNA) where: Base-Base interactions energy: -145.797 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.011 local terms energy: -83.301536 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -185.123211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.123211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.123211 (E_RNA) where: Base-Base interactions energy: -115.688 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.249 local terms energy: -69.186536 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -193.811985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.811985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.811985 (E_RNA) where: Base-Base interactions energy: -117.892 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.056 local terms energy: -75.863691 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -203.627905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.627905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.627905 (E_RNA) where: Base-Base interactions energy: -130.017 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.310 local terms energy: -73.300525 where: bonds (distance) C4'-P energy: -8.792 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -101.465070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.465070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.465070 (E_RNA) where: Base-Base interactions energy: -42.058 where: short stacking energy: -38.507 Base-Backbone interact. energy: 0.874 local terms energy: -60.281032 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -317.559125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.559125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.559125 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.090 local terms energy: -100.253469 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -26.880 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: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -316.123364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.123364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.123364 (E_RNA) where: Base-Base interactions energy: -214.047 where: short stacking energy: -92.882 Base-Backbone interact. energy: -0.925 local terms energy: -101.151476 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -311.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.623459 (E_RNA) where: Base-Base interactions energy: -216.705 where: short stacking energy: -87.226 Base-Backbone interact. energy: -1.697 local terms energy: -93.221393 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -297.935856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.935856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.935856 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.003 local terms energy: -89.659451 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -24.443 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -219.319623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.319623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.319623 (E_RNA) where: Base-Base interactions energy: -139.627 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.494 local terms energy: -79.198549 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -17.109 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -241.415393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.415393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.415393 (E_RNA) where: Base-Base interactions energy: -147.668 where: short stacking energy: -68.759 Base-Backbone interact. energy: -0.026 local terms energy: -93.722001 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -12.162 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -194.386225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.386225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.386225 (E_RNA) where: Base-Base interactions energy: -117.244 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.404 local terms energy: -76.738383 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -167.791653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.791653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.791653 (E_RNA) where: Base-Base interactions energy: -98.504 where: short stacking energy: -49.553 Base-Backbone interact. energy: -0.362 local terms energy: -68.925998 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -4.706 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -171.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.320063 (E_RNA) where: Base-Base interactions energy: -101.048 where: short stacking energy: -49.124 Base-Backbone interact. energy: -0.037 local terms energy: -70.235538 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -96.637692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.637692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.637692 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.225 local terms energy: -60.831636 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -311.045174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.045174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.045174 (E_RNA) where: Base-Base interactions energy: -212.687 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.146 local terms energy: -98.211731 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -303.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487496 (E_RNA) where: Base-Base interactions energy: -207.168 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.194 local terms energy: -96.126293 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -292.501963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.501963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.501963 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.108 local terms energy: -96.051366 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -292.919829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.919829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.919829 (E_RNA) where: Base-Base interactions energy: -203.211 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.013 local terms energy: -89.695032 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -260.315560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.315560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.315560 (E_RNA) where: Base-Base interactions energy: -164.673 where: short stacking energy: -88.056 Base-Backbone interact. energy: 0.635 local terms energy: -96.278123 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -225.291061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.291061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.291061 (E_RNA) where: Base-Base interactions energy: -147.779 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.120 local terms energy: -77.392281 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -13.198 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -182.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.044304 (E_RNA) where: Base-Base interactions energy: -115.507 where: short stacking energy: -52.572 Base-Backbone interact. energy: -0.144 local terms energy: -66.393238 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.787 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -204.787126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.787126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.787126 (E_RNA) where: Base-Base interactions energy: -122.560 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.074 local terms energy: -82.153173 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -9.512 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -181.485638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.485638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.485638 (E_RNA) where: Base-Base interactions energy: -104.700 where: short stacking energy: -50.487 Base-Backbone interact. energy: -0.287 local terms energy: -76.498935 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -11.675 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -87.929717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.929717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.929717 (E_RNA) where: Base-Base interactions energy: -38.261 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.280 local terms energy: -49.388330 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -318.789353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.789353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.789353 (E_RNA) where: Base-Base interactions energy: -213.013 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.945 local terms energy: -104.831159 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -25.744 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -305.427940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.427940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.427940 (E_RNA) where: Base-Base interactions energy: -214.074 where: short stacking energy: -78.824 Base-Backbone interact. energy: -0.484 local terms energy: -90.869512 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -24.819 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -310.431020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.431020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.431020 (E_RNA) where: Base-Base interactions energy: -215.350 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.336 local terms energy: -94.744689 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -305.333998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.333998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.333998 (E_RNA) where: Base-Base interactions energy: -215.081 where: short stacking energy: -91.261 Base-Backbone interact. energy: -0.508 local terms energy: -89.745227 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -27.029 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -235.475031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.475031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.475031 (E_RNA) where: Base-Base interactions energy: -158.363 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.084 local terms energy: -77.027684 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -229.067100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.067100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.067100 (E_RNA) where: Base-Base interactions energy: -149.628 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.359 local terms energy: -79.080624 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -193.199437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.199437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.199437 (E_RNA) where: Base-Base interactions energy: -122.719 where: short stacking energy: -58.888 Base-Backbone interact. energy: 0.307 local terms energy: -70.787243 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -204.723107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.723107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.723107 (E_RNA) where: Base-Base interactions energy: -129.185 where: short stacking energy: -60.668 Base-Backbone interact. energy: 0.122 local terms energy: -75.660433 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -181.156894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.156894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.156894 (E_RNA) where: Base-Base interactions energy: -114.599 where: short stacking energy: -58.385 Base-Backbone interact. energy: 0.671 local terms energy: -67.228927 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -11.338 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -101.812847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.812847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.812847 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -25.266 Base-Backbone interact. energy: 1.347 local terms energy: -69.164828 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -3.376 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -318.722041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.722041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.722041 (E_RNA) where: Base-Base interactions energy: -221.913 where: short stacking energy: -101.480 Base-Backbone interact. energy: -0.061 local terms energy: -96.748796 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -11.653 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -305.505916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.505916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.505916 (E_RNA) where: Base-Base interactions energy: -199.946 where: short stacking energy: -82.872 Base-Backbone interact. energy: -0.336 local terms energy: -105.224086 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -17.791 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: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -294.116801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.116801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.116801 (E_RNA) where: Base-Base interactions energy: -196.541 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.292 local terms energy: -97.284705 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -295.285819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.285819 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -82.417 Base-Backbone interact. energy: -0.927 local terms energy: -94.176675 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -239.627741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.627741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.627741 (E_RNA) where: Base-Base interactions energy: -157.892 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.075 local terms energy: -81.660186 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -20.508 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -228.962589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.962589 (E_RNA) where: Base-Base interactions energy: -147.742 where: short stacking energy: -67.620 Base-Backbone interact. energy: -0.276 local terms energy: -80.944907 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -228.716377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.716377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.716377 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.385 local terms energy: -81.683523 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -12.292 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -194.485678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.485678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.485678 (E_RNA) where: Base-Base interactions energy: -119.349 where: short stacking energy: -57.026 Base-Backbone interact. energy: -0.104 local terms energy: -75.033497 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -98.037890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.037890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.037890 (E_RNA) where: Base-Base interactions energy: -38.593 where: short stacking energy: -37.411 Base-Backbone interact. energy: 1.090 local terms energy: -60.534901 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.116 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: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -166.596882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.596882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.596882 (E_RNA) where: Base-Base interactions energy: -103.444 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.737 local terms energy: -62.415453 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -321.314725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.314725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.314725 (E_RNA) where: Base-Base interactions energy: -217.634 where: short stacking energy: -92.888 Base-Backbone interact. energy: -1.200 local terms energy: -102.480694 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -317.698156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.698156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.698156 (E_RNA) where: Base-Base interactions energy: -219.436 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.041 local terms energy: -98.221374 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -299.598293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.598293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.598293 (E_RNA) where: Base-Base interactions energy: -206.727 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.409 local terms energy: -92.461896 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -292.263204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.263204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.263204 (E_RNA) where: Base-Base interactions energy: -193.677 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.385 local terms energy: -98.200773 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -252.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.948340 (E_RNA) where: Base-Base interactions energy: -159.143 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.097 local terms energy: -93.708598 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -235.084166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.084166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.084166 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.359 local terms energy: -77.035800 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -17.329 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -210.676051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.676051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.676051 (E_RNA) where: Base-Base interactions energy: -136.463 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.125 local terms energy: -74.088243 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -195.411580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.411580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.411580 (E_RNA) where: Base-Base interactions energy: -116.561 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.080 local terms energy: -78.771035 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -18.129 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: 165 Temperature: 1.300000 Total energy: -101.121267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.121267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.121267 (E_RNA) where: Base-Base interactions energy: -44.603 where: short stacking energy: -44.152 Base-Backbone interact. energy: -0.099 local terms energy: -56.419280 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -1.784 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -168.247541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.247541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.247541 (E_RNA) where: Base-Base interactions energy: -105.375 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.260 local terms energy: -62.611868 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -319.530962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.530962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.530962 (E_RNA) where: Base-Base interactions energy: -226.915 where: short stacking energy: -92.266 Base-Backbone interact. energy: 0.211 local terms energy: -92.826050 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -306.117264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.117264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.117264 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -82.435 Base-Backbone interact. energy: -1.335 local terms energy: -97.711874 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -297.723712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.723712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.723712 (E_RNA) where: Base-Base interactions energy: -197.761 where: short stacking energy: -77.853 Base-Backbone interact. energy: -1.344 local terms energy: -98.618545 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -13.949 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -294.446069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.446069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446069 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.037 local terms energy: -92.963386 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -238.418693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.418693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418693 (E_RNA) where: Base-Base interactions energy: -148.376 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.083 local terms energy: -89.960418 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -20.427 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -210.024738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.024738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.024738 (E_RNA) where: Base-Base interactions energy: -128.747 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.362 local terms energy: -80.916565 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -12.382 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -196.455560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.455560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.455560 (E_RNA) where: Base-Base interactions energy: -117.811 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.686 local terms energy: -77.958527 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -14.653 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -202.602584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.602584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.602584 (E_RNA) where: Base-Base interactions energy: -134.209 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.171 local terms energy: -68.222234 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -174.666332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.666332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.666332 (E_RNA) where: Base-Base interactions energy: -108.386 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.067 local terms energy: -66.212722 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -9.663 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -98.611650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.611650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.611650 (E_RNA) where: Base-Base interactions energy: -39.945 where: short stacking energy: -33.357 Base-Backbone interact. energy: -0.150 local terms energy: -58.516960 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -2.111 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: 167 Temperature: 0.900000 Total energy: -311.613348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.613348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.613348 (E_RNA) where: Base-Base interactions energy: -215.337 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.022 local terms energy: -96.253710 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -318.200306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200306 (E_RNA) where: Base-Base interactions energy: -221.613 where: short stacking energy: -94.845 Base-Backbone interact. energy: 0.397 local terms energy: -96.983544 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -306.864440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.864440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.864440 (E_RNA) where: Base-Base interactions energy: -212.421 where: short stacking energy: -89.798 Base-Backbone interact. energy: -0.034 local terms energy: -94.410087 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -294.444349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.444349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.444349 (E_RNA) where: Base-Base interactions energy: -200.413 where: short stacking energy: -96.031 Base-Backbone interact. energy: -0.300 local terms energy: -93.731438 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -270.669266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.669266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.669266 (E_RNA) where: Base-Base interactions energy: -176.943 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.844 local terms energy: -92.882443 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -235.564132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.564132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.564132 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.011 local terms energy: -84.365841 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -182.154927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.154927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.154927 (E_RNA) where: Base-Base interactions energy: -103.877 where: short stacking energy: -45.974 Base-Backbone interact. energy: -0.067 local terms energy: -78.211511 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -185.855283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.855283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.855283 (E_RNA) where: Base-Base interactions energy: -105.330 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.302 local terms energy: -80.223665 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -149.352317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.352317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.352317 (E_RNA) where: Base-Base interactions energy: -97.174 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.384 local terms energy: -51.794374 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -4.238 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -97.216972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.216972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.216972 (E_RNA) where: Base-Base interactions energy: -38.003 where: short stacking energy: -35.161 Base-Backbone interact. energy: -2.337 local terms energy: -56.877394 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -323.784779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.784779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.784779 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -87.013 Base-Backbone interact. energy: 1.065 local terms energy: -95.252853 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -305.996109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.996109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.996109 (E_RNA) where: Base-Base interactions energy: -207.860 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.669 local terms energy: -97.466825 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -26.523 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -286.762771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.762771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.762771 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.808 local terms energy: -89.698458 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -25.869 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -297.046290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.046290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.046290 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.016 local terms energy: -86.297100 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -25.324 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -260.365320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.365320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.365320 (E_RNA) where: Base-Base interactions energy: -174.613 where: short stacking energy: -88.053 Base-Backbone interact. energy: -0.006 local terms energy: -85.745781 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -254.020387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.020387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.020387 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.425 local terms energy: -90.755611 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -11.495 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -177.969133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.969133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.969133 (E_RNA) where: Base-Base interactions energy: -105.783 where: short stacking energy: -44.314 Base-Backbone interact. energy: -0.207 local terms energy: -71.979343 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -168.594704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.594704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.594704 (E_RNA) where: Base-Base interactions energy: -104.661 where: short stacking energy: -55.052 Base-Backbone interact. energy: -0.126 local terms energy: -63.807466 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.307 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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -151.152116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.152116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.152116 (E_RNA) where: Base-Base interactions energy: -85.135 where: short stacking energy: -35.428 Base-Backbone interact. energy: -0.235 local terms energy: -65.782263 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -89.240715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.240715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.240715 (E_RNA) where: Base-Base interactions energy: -30.737 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.293 local terms energy: -58.210234 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -11.710 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -312.008611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.008611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.008611 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.025 local terms energy: -95.887330 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -309.452811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.452811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.452811 (E_RNA) where: Base-Base interactions energy: -213.472 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.499 local terms energy: -95.482008 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -306.624744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.624744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.624744 (E_RNA) where: Base-Base interactions energy: -206.259 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.933 local terms energy: -99.433274 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -27.124 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: 169 Temperature: 1.050000 Total energy: -295.827377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.827377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.827377 (E_RNA) where: Base-Base interactions energy: -200.679 where: short stacking energy: -90.096 Base-Backbone interact. energy: -0.006 local terms energy: -95.142514 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -26.505 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -253.005538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.005538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.005538 (E_RNA) where: Base-Base interactions energy: -162.870 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.005 local terms energy: -90.130247 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -240.400630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.400630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.400630 (E_RNA) where: Base-Base interactions energy: -160.978 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.155 local terms energy: -79.268074 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -188.089516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.089516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.089516 (E_RNA) where: Base-Base interactions energy: -121.388 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.068 local terms energy: -66.632825 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -8.152 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -17.081 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -165.876998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.876998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.876998 (E_RNA) where: Base-Base interactions energy: -92.250 where: short stacking energy: -41.213 Base-Backbone interact. energy: -0.220 local terms energy: -73.407078 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -12.148 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -159.631331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.631331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.631331 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -52.315 Base-Backbone interact. energy: 0.252 local terms energy: -63.335230 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -101.254518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.254518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.254518 (E_RNA) where: Base-Base interactions energy: -41.829 where: short stacking energy: -38.889 Base-Backbone interact. energy: -0.162 local terms energy: -59.263299 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -10.024 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -319.994944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.994944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.994944 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -94.334 Base-Backbone interact. energy: -1.324 local terms energy: -99.055294 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -26.240 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -311.875658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.875658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.875658 (E_RNA) where: Base-Base interactions energy: -216.955 where: short stacking energy: -90.664 Base-Backbone interact. energy: -0.193 local terms energy: -94.727655 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -9.926 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -305.719777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.719777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.719777 (E_RNA) where: Base-Base interactions energy: -219.557 where: short stacking energy: -91.287 Base-Backbone interact. energy: -0.327 local terms energy: -85.836190 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.101 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -297.210318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.210318 (E_RNA) where: Base-Base interactions energy: -205.413 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.044 local terms energy: -91.753435 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -23.893 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: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -247.250701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.250701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.250701 (E_RNA) where: Base-Base interactions energy: -160.093 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.110 local terms energy: -87.047815 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -246.045415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.045415 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -82.302 Base-Backbone interact. energy: -0.011 local terms energy: -88.188134 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -171.837544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.837544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.837544 (E_RNA) where: Base-Base interactions energy: -112.706 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.376 local terms energy: -58.756129 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: -9.465 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -188.067091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.067091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.067091 (E_RNA) where: Base-Base interactions energy: -126.082 where: short stacking energy: -49.309 Base-Backbone interact. energy: -0.840 local terms energy: -61.145062 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -95.500802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.500802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.500802 (E_RNA) where: Base-Base interactions energy: -33.127 where: short stacking energy: -33.006 Base-Backbone interact. energy: 0.398 local terms energy: -62.772129 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -9.760 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -142.189308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.189308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.189308 (E_RNA) where: Base-Base interactions energy: -91.414 where: short stacking energy: -41.895 Base-Backbone interact. energy: -1.737 local terms energy: -49.038478 where: bonds (distance) C4'-P energy: -5.328 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -4.047 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -322.692316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.692316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.692316 (E_RNA) where: Base-Base interactions energy: -217.990 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.468 local terms energy: -104.234162 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -320.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.534763 (E_RNA) where: Base-Base interactions energy: -220.196 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.915 local terms energy: -99.423484 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -307.412408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.412408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.412408 (E_RNA) where: Base-Base interactions energy: -209.396 where: short stacking energy: -90.442 Base-Backbone interact. energy: -0.439 local terms energy: -97.577554 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -23.541 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -303.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.942251 (E_RNA) where: Base-Base interactions energy: -205.025 where: short stacking energy: -82.688 Base-Backbone interact. energy: -2.601 local terms energy: -96.315766 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -245.076540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.076540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.076540 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.047 local terms energy: -88.980609 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -24.400 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -247.018303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.018303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.018303 (E_RNA) where: Base-Base interactions energy: -162.831 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.138 local terms energy: -84.048969 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -149.548498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.548498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.548498 (E_RNA) where: Base-Base interactions energy: -84.752 where: short stacking energy: -46.873 Base-Backbone interact. energy: -0.164 local terms energy: -64.631787 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -11.917 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -193.929284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.929284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.929284 (E_RNA) where: Base-Base interactions energy: -123.298 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.402 local terms energy: -70.229159 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -98.522478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.522478 (E_RNA) where: Base-Base interactions energy: -37.850 where: short stacking energy: -25.419 Base-Backbone interact. energy: -0.126 local terms energy: -60.546064 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -4.959 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -88.006528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.006528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.006528 (E_RNA) where: Base-Base interactions energy: -31.749 where: short stacking energy: -23.804 Base-Backbone interact. energy: -0.289 local terms energy: -55.967582 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: 6.041 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: 172 Temperature: 0.900000 Total energy: -304.683732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.683732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.683732 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.058 local terms energy: -99.738774 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -310.761403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.761403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.761403 (E_RNA) where: Base-Base interactions energy: -214.914 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.082 local terms energy: -95.765329 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -301.291351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.291351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.291351 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -78.757 Base-Backbone interact. energy: -1.640 local terms energy: -95.264369 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -293.210488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.210488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.210488 (E_RNA) where: Base-Base interactions energy: -202.390 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.913 local terms energy: -89.908001 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -12.550 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -262.112835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.112835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.112835 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.535 local terms energy: -95.986501 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.583 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -235.109379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.109379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.109379 (E_RNA) where: Base-Base interactions energy: -148.943 where: short stacking energy: -74.125 Base-Backbone interact. energy: 0.272 local terms energy: -86.438336 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -212.258232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.258232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.258232 (E_RNA) where: Base-Base interactions energy: -140.191 where: short stacking energy: -68.688 Base-Backbone interact. energy: -0.447 local terms energy: -71.620200 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -18.089 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -183.562287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.562287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.562287 (E_RNA) where: Base-Base interactions energy: -109.726 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.275 local terms energy: -73.561003 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -109.132075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.132075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.132075 (E_RNA) where: Base-Base interactions energy: -49.670 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.651 local terms energy: -58.811016 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.023 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -90.587843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.587843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.587843 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -31.187 Base-Backbone interact. energy: 0.605 local terms energy: -57.301343 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -318.664639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.664639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.664639 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -92.889 Base-Backbone interact. energy: -1.187 local terms energy: -103.586928 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -25.720 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: 173 Temperature: 0.950000 Total energy: -310.163973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.163973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.163973 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -82.969 Base-Backbone interact. energy: -1.899 local terms energy: -99.077055 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -25.062 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: 173 Temperature: 1.000000 Total energy: -298.042206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.042206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.042206 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.112 local terms energy: -92.754653 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -301.825691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.825691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.825691 (E_RNA) where: Base-Base interactions energy: -204.839 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.782 local terms energy: -96.204556 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -239.690599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.690599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.690599 (E_RNA) where: Base-Base interactions energy: -153.350 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.117 local terms energy: -86.223526 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -19.878 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -239.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.487660 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.096 local terms energy: -88.710245 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -190.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.035896 (E_RNA) where: Base-Base interactions energy: -126.471 where: short stacking energy: -69.191 Base-Backbone interact. energy: -0.113 local terms energy: -63.451833 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -176.533137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.533137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.533137 (E_RNA) where: Base-Base interactions energy: -110.416 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.275 local terms energy: -65.842442 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -98.523263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.523263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.523263 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -35.707 Base-Backbone interact. energy: -0.151 local terms energy: -49.112157 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: 5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -97.663951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.663951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.663951 (E_RNA) where: Base-Base interactions energy: -33.604 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.356 local terms energy: -63.703873 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -10.951 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -312.210150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.210150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.210150 (E_RNA) where: Base-Base interactions energy: -217.702 where: short stacking energy: -85.339 Base-Backbone interact. energy: -1.352 local terms energy: -93.156348 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -296.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.908616 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.909 local terms energy: -90.238206 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -22.091 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -304.064495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.064495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.064495 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -85.689 Base-Backbone interact. energy: -0.065 local terms energy: -91.812356 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -292.165248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.165248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.165248 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.544 local terms energy: -85.000041 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -249.757819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.757819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.757819 (E_RNA) where: Base-Base interactions energy: -165.372 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.144 local terms energy: -84.241736 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -241.222408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.222408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.222408 (E_RNA) where: Base-Base interactions energy: -155.484 where: short stacking energy: -74.303 Base-Backbone interact. energy: -0.639 local terms energy: -85.099541 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -20.116 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: 174 Temperature: 1.200000 Total energy: -192.772849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.772849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.772849 (E_RNA) where: Base-Base interactions energy: -121.059 where: short stacking energy: -59.531 Base-Backbone interact. energy: -0.630 local terms energy: -71.083710 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -12.649 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -161.454833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.454833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.454833 (E_RNA) where: Base-Base interactions energy: -100.645 where: short stacking energy: -41.346 Base-Backbone interact. energy: 1.085 local terms energy: -61.894899 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -16.976 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -103.777263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.777263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.777263 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.079 local terms energy: -65.721533 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -3.781 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: 174 Temperature: 1.350000 Total energy: -96.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.793741 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -43.691 Base-Backbone interact. energy: 0.317 local terms energy: -53.419304 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -7.896 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -6.352 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -318.303703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.303703 (E_RNA) where: Base-Base interactions energy: -219.361 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.091 local terms energy: -98.851797 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -303.312248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.312248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312248 (E_RNA) where: Base-Base interactions energy: -216.733 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.288 local terms energy: -86.291094 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -27.436 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -293.719881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.719881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.719881 (E_RNA) where: Base-Base interactions energy: -204.317 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.008 local terms energy: -89.394674 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -262.666686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.666686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.666686 (E_RNA) where: Base-Base interactions energy: -170.684 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.605 local terms energy: -91.376813 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -23.657 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -293.535668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.535668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.535668 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -87.951 Base-Backbone interact. energy: -0.001 local terms energy: -96.072032 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -240.188199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.188199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.188199 (E_RNA) where: Base-Base interactions energy: -156.383 where: short stacking energy: -66.153 Base-Backbone interact. energy: -0.077 local terms energy: -83.727916 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -16.357 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -184.453555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.453555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.453555 (E_RNA) where: Base-Base interactions energy: -111.185 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.005 local terms energy: -73.263508 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -9.348 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -173.440738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.440738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.440738 (E_RNA) where: Base-Base interactions energy: -102.611 where: short stacking energy: -49.046 Base-Backbone interact. energy: 0.405 local terms energy: -71.235226 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -9.475 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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -89.082523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.082523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.082523 (E_RNA) where: Base-Base interactions energy: -28.063 where: short stacking energy: -24.187 Base-Backbone interact. energy: -0.333 local terms energy: -60.686542 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -105.503542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.503542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.503542 (E_RNA) where: Base-Base interactions energy: -48.659 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.118 local terms energy: -56.726763 where: bonds (distance) C4'-P energy: -8.039 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -12.206 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: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -319.248197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.248197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.248197 (E_RNA) where: Base-Base interactions energy: -225.146 where: short stacking energy: -89.399 Base-Backbone interact. energy: -0.002 local terms energy: -94.099933 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -27.837 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -322.096699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.096699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.096699 (E_RNA) where: Base-Base interactions energy: -220.239 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.869 local terms energy: -100.988744 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -309.138387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.138387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.138387 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.093 local terms energy: -91.481875 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -250.453528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.453528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.453528 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.565 local terms energy: -89.763214 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -19.871 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -281.386776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.386776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.386776 (E_RNA) where: Base-Base interactions energy: -191.990 where: short stacking energy: -85.284 Base-Backbone interact. energy: -1.668 local terms energy: -87.728314 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -24.474 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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -235.585203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585203 (E_RNA) where: Base-Base interactions energy: -155.695 where: short stacking energy: -85.802 Base-Backbone interact. energy: 0.302 local terms energy: -80.192050 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -5.249 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -192.529619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.529619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.529619 (E_RNA) where: Base-Base interactions energy: -119.007 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.157 local terms energy: -73.365456 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -175.980641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.980641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.980641 (E_RNA) where: Base-Base interactions energy: -106.590 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.214 local terms energy: -69.176950 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -8.701 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -105.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.608963 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -42.637 Base-Backbone interact. energy: 0.393 local terms energy: -62.177773 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.672 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -90.324721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.324721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.324721 (E_RNA) where: Base-Base interactions energy: -31.692 where: short stacking energy: -29.103 Base-Backbone interact. energy: 0.313 local terms energy: -58.945982 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -0.976 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -316.599774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.599774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.599774 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -86.423 Base-Backbone interact. energy: -0.361 local terms energy: -99.158971 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -25.814 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -303.722943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.722943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.722943 (E_RNA) where: Base-Base interactions energy: -212.687 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.065 local terms energy: -90.971574 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -304.432653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.432653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.432653 (E_RNA) where: Base-Base interactions energy: -209.471 where: short stacking energy: -85.846 Base-Backbone interact. energy: -0.990 local terms energy: -93.970868 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -300.042781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.042781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.042781 (E_RNA) where: Base-Base interactions energy: -213.329 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.033 local terms energy: -86.680275 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -247.559281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.559281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.559281 (E_RNA) where: Base-Base interactions energy: -156.919 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.274 local terms energy: -90.365850 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -226.114210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.114210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.114210 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.432 local terms energy: -85.735115 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -19.995 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -195.982042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.982042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.982042 (E_RNA) where: Base-Base interactions energy: -118.387 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.079 local terms energy: -77.515869 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -18.128 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -173.678475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.678475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.678475 (E_RNA) where: Base-Base interactions energy: -104.109 where: short stacking energy: -48.083 Base-Backbone interact. energy: -0.408 local terms energy: -69.161344 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -122.969607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.969607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.969607 (E_RNA) where: Base-Base interactions energy: -63.795 where: short stacking energy: -35.711 Base-Backbone interact. energy: -0.425 local terms energy: -58.749070 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -101.813092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.813092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.813092 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.455 local terms energy: -62.657847 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -5.117 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -306.674781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.674781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.674781 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -87.975 Base-Backbone interact. energy: -0.395 local terms energy: -94.771077 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -11.108 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: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -302.726486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.726486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.726486 (E_RNA) where: Base-Base interactions energy: -205.932 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.182 local terms energy: -96.612051 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -302.314915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.314915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.314915 (E_RNA) where: Base-Base interactions energy: -217.129 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.060 local terms energy: -85.126228 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -7.786 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -293.692187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.692187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.692187 (E_RNA) where: Base-Base interactions energy: -197.218 where: short stacking energy: -76.215 Base-Backbone interact. energy: -2.018 local terms energy: -94.455963 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -218.900161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.900161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.900161 (E_RNA) where: Base-Base interactions energy: -143.571 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.277 local terms energy: -75.051982 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -242.560835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.560835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.560835 (E_RNA) where: Base-Base interactions energy: -159.065 where: short stacking energy: -73.884 Base-Backbone interact. energy: -0.043 local terms energy: -83.452364 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -197.665077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.665077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.665077 (E_RNA) where: Base-Base interactions energy: -121.992 where: short stacking energy: -63.748 Base-Backbone interact. energy: 1.004 local terms energy: -76.677062 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -14.822 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -183.897869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.897869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.897869 (E_RNA) where: Base-Base interactions energy: -108.261 where: short stacking energy: -55.962 Base-Backbone interact. energy: -0.084 local terms energy: -75.553091 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -100.656280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.656280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.656280 (E_RNA) where: Base-Base interactions energy: -38.428 where: short stacking energy: -30.613 Base-Backbone interact. energy: 1.009 local terms energy: -63.237946 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -110.747527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.747527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.747527 (E_RNA) where: Base-Base interactions energy: -63.157 where: short stacking energy: -26.868 Base-Backbone interact. energy: 0.167 local terms energy: -47.757355 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -311.717944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.717944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.717944 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.027 local terms energy: -100.118843 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -309.106758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.106758 (E_RNA) where: Base-Base interactions energy: -211.243 where: short stacking energy: -91.515 Base-Backbone interact. energy: 0.504 local terms energy: -98.367392 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -305.145034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.145034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.145034 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -89.869 Base-Backbone interact. energy: -0.405 local terms energy: -94.814445 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -289.230139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.230139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.230139 (E_RNA) where: Base-Base interactions energy: -193.811 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.058 local terms energy: -95.361789 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -253.313299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.313299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.313299 (E_RNA) where: Base-Base interactions energy: -162.511 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.787 local terms energy: -90.015828 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -20.211 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -230.171944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.171944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.171944 (E_RNA) where: Base-Base interactions energy: -151.009 where: short stacking energy: -70.883 Base-Backbone interact. energy: -0.076 local terms energy: -79.087026 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -199.962092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.962092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.962092 (E_RNA) where: Base-Base interactions energy: -113.164 where: short stacking energy: -61.800 Base-Backbone interact. energy: -0.350 local terms energy: -86.447594 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -179.145881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.145881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.145881 (E_RNA) where: Base-Base interactions energy: -113.066 where: short stacking energy: -54.843 Base-Backbone interact. energy: 0.260 local terms energy: -66.340464 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -8.333 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -102.310410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.310410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.310410 (E_RNA) where: Base-Base interactions energy: -42.892 where: short stacking energy: -41.667 Base-Backbone interact. energy: -0.437 local terms energy: -58.981275 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -90.219484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.219484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.219484 (E_RNA) where: Base-Base interactions energy: -29.843 where: short stacking energy: -29.270 Base-Backbone interact. energy: 0.024 local terms energy: -60.399946 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -322.238053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.238053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.238053 (E_RNA) where: Base-Base interactions energy: -221.965 where: short stacking energy: -92.429 Base-Backbone interact. energy: -0.366 local terms energy: -99.906963 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -28.145 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -312.870931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.870931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.870931 (E_RNA) where: Base-Base interactions energy: -216.483 where: short stacking energy: -91.013 Base-Backbone interact. energy: -0.624 local terms energy: -95.764061 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -27.169 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -298.651948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.651948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.651948 (E_RNA) where: Base-Base interactions energy: -199.265 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.227 local terms energy: -99.160301 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -288.205915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.205915 (E_RNA) where: Base-Base interactions energy: -199.336 where: short stacking energy: -81.434 Base-Backbone interact. energy: -0.058 local terms energy: -88.811812 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.486 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -247.029033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.029033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.029033 (E_RNA) where: Base-Base interactions energy: -161.970 where: short stacking energy: -74.788 Base-Backbone interact. energy: 1.484 local terms energy: -86.542730 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -21.760 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -255.291535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.291535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.291535 (E_RNA) where: Base-Base interactions energy: -168.098 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.166 local terms energy: -87.026873 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -24.366 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: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -198.919107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.919107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.919107 (E_RNA) where: Base-Base interactions energy: -122.726 where: short stacking energy: -57.740 Base-Backbone interact. energy: -1.237 local terms energy: -74.955238 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -11.767 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -209.717939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.717939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.717939 (E_RNA) where: Base-Base interactions energy: -128.679 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.007 local terms energy: -81.031599 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -93.109724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.109724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.109724 (E_RNA) where: Base-Base interactions energy: -32.217 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.530 local terms energy: -60.362384 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -13.285 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -98.041591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.041591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.041591 (E_RNA) where: Base-Base interactions energy: -28.829 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.214 local terms energy: -68.998409 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -316.710360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.710360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.710360 (E_RNA) where: Base-Base interactions energy: -219.495 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.026 local terms energy: -97.189331 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -14.468 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -312.434896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.434896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.434896 (E_RNA) where: Base-Base interactions energy: -212.072 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.134 local terms energy: -100.228416 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -29.323 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -308.063844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.063844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.063844 (E_RNA) where: Base-Base interactions energy: -216.218 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.469 local terms energy: -91.376871 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -289.538186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.538186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.538186 (E_RNA) where: Base-Base interactions energy: -204.351 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.007 local terms energy: -85.180161 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -245.544077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.544077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.544077 (E_RNA) where: Base-Base interactions energy: -159.626 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.104 local terms energy: -85.813949 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -227.987239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.987239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987239 (E_RNA) where: Base-Base interactions energy: -144.079 where: short stacking energy: -61.250 Base-Backbone interact. energy: -0.142 local terms energy: -83.765544 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.881 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -221.833458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.833458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.833458 (E_RNA) where: Base-Base interactions energy: -141.769 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.291 local terms energy: -79.772729 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -10.622 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -112.078708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.078708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.078708 (E_RNA) where: Base-Base interactions energy: -42.138 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.236 local terms energy: -69.704996 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -7.813 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -178.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.932848 (E_RNA) where: Base-Base interactions energy: -106.671 where: short stacking energy: -57.132 Base-Backbone interact. energy: -0.288 local terms energy: -71.974005 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -11.831 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -89.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.059105 (E_RNA) where: Base-Base interactions energy: -37.145 where: short stacking energy: -29.788 Base-Backbone interact. energy: -0.224 local terms energy: -51.690333 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: 0.814 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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -324.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.182289 (E_RNA) where: Base-Base interactions energy: -222.568 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.250 local terms energy: -101.363663 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -307.286482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.286482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.286482 (E_RNA) where: Base-Base interactions energy: -211.304 where: short stacking energy: -81.777 Base-Backbone interact. energy: -1.320 local terms energy: -94.662603 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -312.430742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.430742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.430742 (E_RNA) where: Base-Base interactions energy: -211.267 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.783 local terms energy: -100.381423 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -300.005242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.005242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.005242 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.327 local terms energy: -98.250868 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -236.734703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.734703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.734703 (E_RNA) where: Base-Base interactions energy: -152.961 where: short stacking energy: -83.625 Base-Backbone interact. energy: 0.501 local terms energy: -84.274907 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -230.783193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.783193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.783193 (E_RNA) where: Base-Base interactions energy: -156.984 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.058 local terms energy: -73.740712 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -206.367033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.367033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.367033 (E_RNA) where: Base-Base interactions energy: -124.623 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.429 local terms energy: -81.314973 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -106.226098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.226098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.226098 (E_RNA) where: Base-Base interactions energy: -39.610 where: short stacking energy: -39.710 Base-Backbone interact. energy: -0.010 local terms energy: -66.605889 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -167.829051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.829051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.829051 (E_RNA) where: Base-Base interactions energy: -103.283 where: short stacking energy: -42.562 Base-Backbone interact. energy: -0.853 local terms energy: -63.693125 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -3.319 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -102.455684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.455684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455684 (E_RNA) where: Base-Base interactions energy: -45.619 where: short stacking energy: -40.156 Base-Backbone interact. energy: -0.186 local terms energy: -56.650719 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -8.368 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -319.207436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.207436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.207436 (E_RNA) where: Base-Base interactions energy: -221.314 where: short stacking energy: -87.639 Base-Backbone interact. energy: -0.523 local terms energy: -97.370135 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -26.295 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -311.643969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643969 (E_RNA) where: Base-Base interactions energy: -213.034 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.025 local terms energy: -98.585319 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -293.041319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.041319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.041319 (E_RNA) where: Base-Base interactions energy: -194.036 where: short stacking energy: -82.962 Base-Backbone interact. energy: -1.582 local terms energy: -97.423383 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -301.856518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.856518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.856518 (E_RNA) where: Base-Base interactions energy: -204.174 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.005 local terms energy: -97.677609 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -16.675 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -244.877434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.877434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.877434 (E_RNA) where: Base-Base interactions energy: -150.540 where: short stacking energy: -82.761 Base-Backbone interact. energy: 0.457 local terms energy: -94.794536 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -225.726905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.726905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.726905 (E_RNA) where: Base-Base interactions energy: -140.282 where: short stacking energy: -72.130 Base-Backbone interact. energy: -0.109 local terms energy: -85.335183 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -217.907456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.907456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.907456 (E_RNA) where: Base-Base interactions energy: -139.473 where: short stacking energy: -55.872 Base-Backbone interact. energy: -0.242 local terms energy: -78.192665 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -16.038 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -186.040349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.040349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.040349 (E_RNA) where: Base-Base interactions energy: -114.770 where: short stacking energy: -53.309 Base-Backbone interact. energy: -0.365 local terms energy: -70.904782 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -8.306 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -123.708461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.708461 (E_RNA) where: Base-Base interactions energy: -64.855 where: short stacking energy: -41.614 Base-Backbone interact. energy: 0.997 local terms energy: -59.850009 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -2.186 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: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -122.732881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.732881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.732881 (E_RNA) where: Base-Base interactions energy: -75.293 where: short stacking energy: -33.246 Base-Backbone interact. energy: 0.207 local terms energy: -47.646991 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -321.319074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.319074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.319074 (E_RNA) where: Base-Base interactions energy: -215.376 where: short stacking energy: -94.836 Base-Backbone interact. energy: -1.006 local terms energy: -104.937314 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -309.473527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.473527 (E_RNA) where: Base-Base interactions energy: -209.254 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.006 local terms energy: -100.213131 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -310.577149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.577149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.577149 (E_RNA) where: Base-Base interactions energy: -212.520 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.423 local terms energy: -97.633757 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -296.724310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.724310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.724310 (E_RNA) where: Base-Base interactions energy: -201.092 where: short stacking energy: -88.457 Base-Backbone interact. energy: 0.200 local terms energy: -95.832281 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -232.916273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.916273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916273 (E_RNA) where: Base-Base interactions energy: -149.399 where: short stacking energy: -69.392 Base-Backbone interact. energy: -0.682 local terms energy: -82.835633 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -233.497145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.497145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.497145 (E_RNA) where: Base-Base interactions energy: -147.567 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.603 local terms energy: -85.327153 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -238.154979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.154979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.154979 (E_RNA) where: Base-Base interactions energy: -157.312 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.927 local terms energy: -79.916317 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -17.783 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -179.442461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.442461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.442461 (E_RNA) where: Base-Base interactions energy: -113.439 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.784 local terms energy: -65.218774 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.106 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -99.051588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.051588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.051588 (E_RNA) where: Base-Base interactions energy: -37.340 where: short stacking energy: -31.627 Base-Backbone interact. energy: -0.502 local terms energy: -61.209223 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -2.709 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -89.062302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.062302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.062302 (E_RNA) where: Base-Base interactions energy: -41.812 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.155 local terms energy: -47.095197 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -2.820 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -321.745201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.745201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.745201 (E_RNA) where: Base-Base interactions energy: -222.759 where: short stacking energy: -84.196 Base-Backbone interact. energy: -1.298 local terms energy: -97.688659 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.359 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -311.374319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.374319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.374319 (E_RNA) where: Base-Base interactions energy: -215.667 where: short stacking energy: -92.302 Base-Backbone interact. energy: -0.845 local terms energy: -94.862858 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -305.080211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.080211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.080211 (E_RNA) where: Base-Base interactions energy: -212.315 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.706 local terms energy: -92.058740 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -292.754774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.754774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.754774 (E_RNA) where: Base-Base interactions energy: -203.418 where: short stacking energy: -94.261 Base-Backbone interact. energy: -1.070 local terms energy: -88.265782 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -270.893330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.893330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.893330 (E_RNA) where: Base-Base interactions energy: -178.985 where: short stacking energy: -84.972 Base-Backbone interact. energy: -0.031 local terms energy: -91.877086 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -242.102558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.102558 (E_RNA) where: Base-Base interactions energy: -157.479 where: short stacking energy: -68.667 Base-Backbone interact. energy: -0.415 local terms energy: -84.208521 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.892 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -234.041245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.041245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.041245 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.625 local terms energy: -83.111516 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -157.459930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.459930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.459930 (E_RNA) where: Base-Base interactions energy: -93.074 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.301 local terms energy: -64.084605 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -101.713656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.713656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.713656 (E_RNA) where: Base-Base interactions energy: -36.751 where: short stacking energy: -36.751 Base-Backbone interact. energy: 0.198 local terms energy: -65.160658 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -5.578 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -93.918550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.918550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.918550 (E_RNA) where: Base-Base interactions energy: -36.520 where: short stacking energy: -19.514 Base-Backbone interact. energy: -0.119 local terms energy: -57.279894 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -308.443116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.443116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.443116 (E_RNA) where: Base-Base interactions energy: -208.557 where: short stacking energy: -88.516 Base-Backbone interact. energy: -0.794 local terms energy: -99.091724 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -27.980 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -307.861935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.861935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.861935 (E_RNA) where: Base-Base interactions energy: -210.692 where: short stacking energy: -87.134 Base-Backbone interact. energy: -1.165 local terms energy: -96.005605 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.076 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -297.764989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.764989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764989 (E_RNA) where: Base-Base interactions energy: -201.260 where: short stacking energy: -83.683 Base-Backbone interact. energy: -1.651 local terms energy: -94.853938 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -295.063608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.063608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.063608 (E_RNA) where: Base-Base interactions energy: -205.030 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.596 local terms energy: -89.437209 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -255.144492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.144492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.144492 (E_RNA) where: Base-Base interactions energy: -167.351 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.943 local terms energy: -86.850208 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -236.150634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.150634 (E_RNA) where: Base-Base interactions energy: -155.632 where: short stacking energy: -78.845 Base-Backbone interact. energy: -1.152 local terms energy: -79.366646 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -22.356 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -208.975976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.975976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.975976 (E_RNA) where: Base-Base interactions energy: -130.292 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.207 local terms energy: -78.477477 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -153.291660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.291660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.291660 (E_RNA) where: Base-Base interactions energy: -89.218 where: short stacking energy: -45.628 Base-Backbone interact. energy: -1.169 local terms energy: -62.904677 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -170.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.508282 (E_RNA) where: Base-Base interactions energy: -106.300 where: short stacking energy: -45.973 Base-Backbone interact. energy: -0.845 local terms energy: -63.362909 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -3.958 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -97.031836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.031836 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -35.740 Base-Backbone interact. energy: 0.052 local terms energy: -52.906805 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: 0.722 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -315.847268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.847268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.847268 (E_RNA) where: Base-Base interactions energy: -219.329 where: short stacking energy: -94.708 Base-Backbone interact. energy: -0.003 local terms energy: -96.514954 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -308.779082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.779082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.779082 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.137 local terms energy: -91.565076 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -309.503474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503474 (E_RNA) where: Base-Base interactions energy: -214.006 where: short stacking energy: -88.913 Base-Backbone interact. energy: -0.551 local terms energy: -94.946111 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -306.609894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.609894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.609894 (E_RNA) where: Base-Base interactions energy: -211.988 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.307 local terms energy: -94.315483 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -255.907326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.907326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.907326 (E_RNA) where: Base-Base interactions energy: -161.416 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.675 local terms energy: -93.817090 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -23.782 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -235.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.652831 (E_RNA) where: Base-Base interactions energy: -156.329 where: short stacking energy: -79.450 Base-Backbone interact. energy: 0.300 local terms energy: -79.624473 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -14.798 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: 187 Temperature: 1.200000 Total energy: -213.901887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.901887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.901887 (E_RNA) where: Base-Base interactions energy: -131.208 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.045 local terms energy: -82.649173 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -150.752510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.752510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.752510 (E_RNA) where: Base-Base interactions energy: -88.699 where: short stacking energy: -42.653 Base-Backbone interact. energy: -0.207 local terms energy: -61.847003 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -7.591 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: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -144.027808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.027808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.027808 (E_RNA) where: Base-Base interactions energy: -84.078 where: short stacking energy: -37.168 Base-Backbone interact. energy: -1.453 local terms energy: -58.496316 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -10.311 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -95.524282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.524282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.524282 (E_RNA) where: Base-Base interactions energy: -35.931 where: short stacking energy: -35.199 Base-Backbone interact. energy: -0.028 local terms energy: -59.565772 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -0.442 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: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -319.820888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.820888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.820888 (E_RNA) where: Base-Base interactions energy: -216.450 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.472 local terms energy: -102.898849 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -303.483382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.483382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.483382 (E_RNA) where: Base-Base interactions energy: -208.911 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.709 local terms energy: -93.863979 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -305.714803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.714803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.714803 (E_RNA) where: Base-Base interactions energy: -214.756 where: short stacking energy: -91.443 Base-Backbone interact. energy: -1.137 local terms energy: -89.821838 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -26.281 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -301.724505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.724505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.724505 (E_RNA) where: Base-Base interactions energy: -205.193 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.686 local terms energy: -95.845393 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -256.583815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.583815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.583815 (E_RNA) where: Base-Base interactions energy: -163.736 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.131 local terms energy: -92.716872 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -250.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.359076 (E_RNA) where: Base-Base interactions energy: -164.182 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.245 local terms energy: -85.932115 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -221.067736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.067736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.067736 (E_RNA) where: Base-Base interactions energy: -132.198 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.360 local terms energy: -88.509235 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -199.496431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.496431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.496431 (E_RNA) where: Base-Base interactions energy: -122.323 where: short stacking energy: -56.413 Base-Backbone interact. energy: -0.133 local terms energy: -77.040859 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -13.051 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -164.827045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.827045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.827045 (E_RNA) where: Base-Base interactions energy: -95.744 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.045 local terms energy: -69.038241 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -4.936 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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -103.123522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.123522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.123522 (E_RNA) where: Base-Base interactions energy: -42.606 where: short stacking energy: -42.606 Base-Backbone interact. energy: -0.109 local terms energy: -60.408073 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -323.387457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.387457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.387457 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.003 local terms energy: -104.000699 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -310.937961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.937961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937961 (E_RNA) where: Base-Base interactions energy: -218.119 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.720 local terms energy: -92.098398 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -310.958222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.958222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.958222 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -88.795 Base-Backbone interact. energy: -0.192 local terms energy: -98.805740 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -294.579068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.579068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.579068 (E_RNA) where: Base-Base interactions energy: -201.087 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.005 local terms energy: -93.487756 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -220.384064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.384064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.384064 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -64.625 Base-Backbone interact. energy: -1.181 local terms energy: -74.986641 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -216.344556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.344556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.344556 (E_RNA) where: Base-Base interactions energy: -136.018 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.339 local terms energy: -79.987819 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -237.781456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.781456 (E_RNA) where: Base-Base interactions energy: -160.304 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.004 local terms energy: -77.473790 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -214.771993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.771993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.771993 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -58.692 Base-Backbone interact. energy: 1.330 local terms energy: -65.742541 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -103.282318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.282318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.282318 (E_RNA) where: Base-Base interactions energy: -47.472 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.264 local terms energy: -55.546464 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -2.555 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -104.743098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.743098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.743098 (E_RNA) where: Base-Base interactions energy: -37.776 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.680 local terms energy: -66.287810 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -317.162899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.162899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.162899 (E_RNA) where: Base-Base interactions energy: -208.315 where: short stacking energy: -96.146 Base-Backbone interact. energy: -1.150 local terms energy: -107.698011 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -307.833638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.833638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.833638 (E_RNA) where: Base-Base interactions energy: -212.043 where: short stacking energy: -89.606 Base-Backbone interact. energy: -0.166 local terms energy: -95.624881 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -294.461088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.461088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.461088 (E_RNA) where: Base-Base interactions energy: -195.450 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.023 local terms energy: -98.988188 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -301.891023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.891023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.891023 (E_RNA) where: Base-Base interactions energy: -208.637 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.386 local terms energy: -92.868401 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -24.818 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -239.175627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.175627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.175627 (E_RNA) where: Base-Base interactions energy: -157.029 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.697 local terms energy: -81.449661 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -12.635 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -222.966532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.966532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.966532 (E_RNA) where: Base-Base interactions energy: -137.105 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.641 local terms energy: -85.220941 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -21.159 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -243.289361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.289361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.289361 (E_RNA) where: Base-Base interactions energy: -157.937 where: short stacking energy: -65.245 Base-Backbone interact. energy: -0.034 local terms energy: -85.318659 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -21.586 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -235.036867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.036867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.036867 (E_RNA) where: Base-Base interactions energy: -154.599 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.027 local terms energy: -80.411366 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -16.408 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -109.352831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.352831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.352831 (E_RNA) where: Base-Base interactions energy: -41.263 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.149 local terms energy: -67.940687 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -103.392047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.392047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.392047 (E_RNA) where: Base-Base interactions energy: -49.785 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.299 local terms energy: -53.308170 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -2.760 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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -314.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.986535 (E_RNA) where: Base-Base interactions energy: -215.361 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.001 local terms energy: -99.624662 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -308.896528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.896528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.896528 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.003 local terms energy: -94.692907 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -298.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.061460 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.766 local terms energy: -94.169114 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -27.501 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -287.356809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.356809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.356809 (E_RNA) where: Base-Base interactions energy: -189.792 where: short stacking energy: -72.627 Base-Backbone interact. energy: -1.355 local terms energy: -96.210705 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -235.345317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.345317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.345317 (E_RNA) where: Base-Base interactions energy: -161.168 where: short stacking energy: -78.324 Base-Backbone interact. energy: -0.108 local terms energy: -74.069604 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -8.540 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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -261.360377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.360377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.360377 (E_RNA) where: Base-Base interactions energy: -177.686 where: short stacking energy: -78.124 Base-Backbone interact. energy: -0.277 local terms energy: -83.396881 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -211.939541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939541 (E_RNA) where: Base-Base interactions energy: -130.252 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.155 local terms energy: -81.531784 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -220.874226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.874226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.874226 (E_RNA) where: Base-Base interactions energy: -132.479 where: short stacking energy: -59.793 Base-Backbone interact. energy: -0.708 local terms energy: -87.687761 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -92.565669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.565669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.565669 (E_RNA) where: Base-Base interactions energy: -26.679 where: short stacking energy: -26.679 Base-Backbone interact. energy: -0.279 local terms energy: -65.607535 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -4.080 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -98.613171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613171 (E_RNA) where: Base-Base interactions energy: -39.060 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.278 local terms energy: -59.274940 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -318.547284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.547284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.547284 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -90.556 Base-Backbone interact. energy: -1.298 local terms energy: -93.908596 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -26.114 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -317.005585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.005585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.005585 (E_RNA) where: Base-Base interactions energy: -217.704 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.395 local terms energy: -98.906261 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.304 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -306.593689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.593689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.593689 (E_RNA) where: Base-Base interactions energy: -214.730 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.340 local terms energy: -91.523975 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -298.278323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.278323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.278323 (E_RNA) where: Base-Base interactions energy: -200.411 where: short stacking energy: -84.794 Base-Backbone interact. energy: -0.894 local terms energy: -96.972798 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -26.493 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -270.317864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.317864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.317864 (E_RNA) where: Base-Base interactions energy: -186.615 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.196 local terms energy: -83.507002 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -230.889317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.889317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.889317 (E_RNA) where: Base-Base interactions energy: -151.017 where: short stacking energy: -74.261 Base-Backbone interact. energy: 3.141 local terms energy: -83.013458 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -207.866910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.866910 (E_RNA) where: Base-Base interactions energy: -131.885 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.175 local terms energy: -75.807841 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -175.894820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.894820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.894820 (E_RNA) where: Base-Base interactions energy: -112.041 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.279 local terms energy: -63.575442 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -106.627944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.627944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.627944 (E_RNA) where: Base-Base interactions energy: -39.458 where: short stacking energy: -37.836 Base-Backbone interact. energy: -0.325 local terms energy: -66.845049 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -108.347189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.347189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.347189 (E_RNA) where: Base-Base interactions energy: -40.237 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.062 local terms energy: -68.049033 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -10.640 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -320.363869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.363869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.363869 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.083 local terms energy: -104.568446 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -312.986262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.986262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.986262 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.346 local terms energy: -98.654584 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -294.967511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.967511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.967511 (E_RNA) where: Base-Base interactions energy: -200.138 where: short stacking energy: -92.019 Base-Backbone interact. energy: -0.013 local terms energy: -94.817052 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -292.983803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.983803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.983803 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -83.038 Base-Backbone interact. energy: -0.574 local terms energy: -85.972375 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -301.153276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.153276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.153276 (E_RNA) where: Base-Base interactions energy: -205.816 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.377 local terms energy: -94.960101 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -224.285684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285684 (E_RNA) where: Base-Base interactions energy: -152.476 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.647 local terms energy: -71.163356 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -15.057 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -230.997801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.997801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.997801 (E_RNA) where: Base-Base interactions energy: -146.264 where: short stacking energy: -82.835 Base-Backbone interact. energy: -0.273 local terms energy: -84.460558 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -18.420 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -108.780612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.780612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780612 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -31.606 Base-Backbone interact. energy: 0.586 local terms energy: -67.635583 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.676 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -187.444348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.444348 (E_RNA) where: Base-Base interactions energy: -109.207 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.151 local terms energy: -78.085466 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -8.040 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -102.379382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.379382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.379382 (E_RNA) where: Base-Base interactions energy: -38.946 where: short stacking energy: -35.357 Base-Backbone interact. energy: 0.177 local terms energy: -63.610848 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -6.430 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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -314.390900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.390900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.390900 (E_RNA) where: Base-Base interactions energy: -221.081 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.172 local terms energy: -93.137359 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -309.820203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.820203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.820203 (E_RNA) where: Base-Base interactions energy: -210.271 where: short stacking energy: -82.179 Base-Backbone interact. energy: -0.641 local terms energy: -98.908686 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -305.518977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.518977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.518977 (E_RNA) where: Base-Base interactions energy: -212.173 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.245 local terms energy: -93.101682 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -26.174 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -299.000998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.000998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.000998 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.001 local terms energy: -90.564899 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -287.128359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.128359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.128359 (E_RNA) where: Base-Base interactions energy: -195.360 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.877 local terms energy: -90.891947 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -228.734475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.734475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.734475 (E_RNA) where: Base-Base interactions energy: -155.718 where: short stacking energy: -73.896 Base-Backbone interact. energy: -0.081 local terms energy: -72.935918 where: bonds (distance) C4'-P energy: -7.621 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -225.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.576894 (E_RNA) where: Base-Base interactions energy: -139.140 where: short stacking energy: -62.416 Base-Backbone interact. energy: 0.186 local terms energy: -86.622855 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -20.259 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -122.005325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.005325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.005325 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -32.494 Base-Backbone interact. energy: 0.940 local terms energy: -56.457345 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -0.279 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -190.299825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.299825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.299825 (E_RNA) where: Base-Base interactions energy: -129.267 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.687 local terms energy: -60.346154 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -99.301991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.301991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.301991 (E_RNA) where: Base-Base interactions energy: -40.749 where: short stacking energy: -26.991 Base-Backbone interact. energy: -0.302 local terms energy: -58.250747 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -316.330349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.330349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.330349 (E_RNA) where: Base-Base interactions energy: -220.769 where: short stacking energy: -88.079 Base-Backbone interact. energy: -0.027 local terms energy: -95.534930 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -27.532 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -309.920006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.920006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.920006 (E_RNA) where: Base-Base interactions energy: -211.602 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.478 local terms energy: -97.840068 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -306.720210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.720210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.720210 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -90.874 Base-Backbone interact. energy: -1.342 local terms energy: -85.805527 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -288.746076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.746076 (E_RNA) where: Base-Base interactions energy: -191.196 where: short stacking energy: -88.213 Base-Backbone interact. energy: 1.586 local terms energy: -99.136409 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -295.441289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.441289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.441289 (E_RNA) where: Base-Base interactions energy: -202.526 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.600 local terms energy: -92.315413 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -243.105465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.105465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.105465 (E_RNA) where: Base-Base interactions energy: -157.912 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.505 local terms energy: -84.688622 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -236.659514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.659514 (E_RNA) where: Base-Base interactions energy: -155.693 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.380 local terms energy: -80.586063 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -21.671 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -203.667678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.667678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.667678 (E_RNA) where: Base-Base interactions energy: -132.330 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.233 local terms energy: -71.104680 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -113.033438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.033438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.033438 (E_RNA) where: Base-Base interactions energy: -44.366 where: short stacking energy: -44.366 Base-Backbone interact. energy: -0.167 local terms energy: -68.499675 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -6.854 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -100.645676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.645676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.645676 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -26.659 Base-Backbone interact. energy: -0.421 local terms energy: -61.420901 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -313.431645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.431645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431645 (E_RNA) where: Base-Base interactions energy: -206.980 where: short stacking energy: -91.675 Base-Backbone interact. energy: 0.151 local terms energy: -106.602976 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -28.182 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -310.072677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.072677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.072677 (E_RNA) where: Base-Base interactions energy: -214.454 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.914 local terms energy: -94.704994 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -27.040 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -305.204036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.204036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204036 (E_RNA) where: Base-Base interactions energy: -208.812 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.190 local terms energy: -96.201814 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -29.503 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -298.737692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.737692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.737692 (E_RNA) where: Base-Base interactions energy: -202.417 where: short stacking energy: -83.240 Base-Backbone interact. energy: -0.853 local terms energy: -95.467325 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.145 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -240.681417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.681417 (E_RNA) where: Base-Base interactions energy: -157.799 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.422 local terms energy: -82.460500 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -273.692583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.692583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.692583 (E_RNA) where: Base-Base interactions energy: -190.611 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.256 local terms energy: -82.825242 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -20.895 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -240.831016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831016 (E_RNA) where: Base-Base interactions energy: -156.225 where: short stacking energy: -83.161 Base-Backbone interact. energy: -0.071 local terms energy: -84.534757 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.789 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -198.512756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.512756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.512756 (E_RNA) where: Base-Base interactions energy: -118.513 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.068 local terms energy: -79.931962 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -95.708504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.708504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.708504 (E_RNA) where: Base-Base interactions energy: -32.298 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.194 local terms energy: -63.216307 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -10.934 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -110.013045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.013045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.013045 (E_RNA) where: Base-Base interactions energy: -47.472 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.223 local terms energy: -62.318254 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.476 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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -316.358969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.358969 (E_RNA) where: Base-Base interactions energy: -218.713 where: short stacking energy: -97.433 Base-Backbone interact. energy: -0.800 local terms energy: -96.846198 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -25.725 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -309.530203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.530203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.530203 (E_RNA) where: Base-Base interactions energy: -208.885 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.298 local terms energy: -100.346748 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -302.192088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.192088 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -84.177 Base-Backbone interact. energy: -0.104 local terms energy: -95.434816 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -305.081852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.081852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.081852 (E_RNA) where: Base-Base interactions energy: -211.078 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.643 local terms energy: -93.360148 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -236.800609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.800609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.800609 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -69.493 Base-Backbone interact. energy: -1.458 local terms energy: -81.042220 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -237.893462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.893462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.893462 (E_RNA) where: Base-Base interactions energy: -146.336 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.712 local terms energy: -90.845395 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -270.147850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.147850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.147850 (E_RNA) where: Base-Base interactions energy: -185.115 where: short stacking energy: -83.164 Base-Backbone interact. energy: 0.295 local terms energy: -85.327319 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -179.716560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.716560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.716560 (E_RNA) where: Base-Base interactions energy: -120.767 where: short stacking energy: -43.736 Base-Backbone interact. energy: -0.230 local terms energy: -58.720025 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.447 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -95.008147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.008147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.008147 (E_RNA) where: Base-Base interactions energy: -33.220 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.446 local terms energy: -61.342974 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -104.100445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.100445 (E_RNA) where: Base-Base interactions energy: -44.571 where: short stacking energy: -38.604 Base-Backbone interact. energy: -0.061 local terms energy: -59.468630 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -5.570 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -312.682993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.682993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.682993 (E_RNA) where: Base-Base interactions energy: -213.971 where: short stacking energy: -91.915 Base-Backbone interact. energy: -0.938 local terms energy: -97.773371 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -302.956761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.956761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.956761 (E_RNA) where: Base-Base interactions energy: -204.149 where: short stacking energy: -76.618 Base-Backbone interact. energy: -1.157 local terms energy: -97.650880 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -311.745793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.745793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.745793 (E_RNA) where: Base-Base interactions energy: -223.064 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.043 local terms energy: -88.639328 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -294.077672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.077672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.077672 (E_RNA) where: Base-Base interactions energy: -209.936 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.459 local terms energy: -83.682846 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -265.066505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.066505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.066505 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.004 local terms energy: -92.084441 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -25.624 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -245.149318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.149318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.149318 (E_RNA) where: Base-Base interactions energy: -155.960 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.007 local terms energy: -89.182262 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -15.634 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: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -278.362064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.362064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.362064 (E_RNA) where: Base-Base interactions energy: -190.651 where: short stacking energy: -84.931 Base-Backbone interact. energy: 1.787 local terms energy: -89.497419 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -217.501734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.501734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.501734 (E_RNA) where: Base-Base interactions energy: -142.579 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.027 local terms energy: -74.895485 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -105.589732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589732 (E_RNA) where: Base-Base interactions energy: -42.256 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.175 local terms energy: -63.158076 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -6.477 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -101.501987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.501987 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -28.543 Base-Backbone interact. energy: -0.099 local terms energy: -51.139845 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -313.789113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.789113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.789113 (E_RNA) where: Base-Base interactions energy: -213.876 where: short stacking energy: -89.633 Base-Backbone interact. energy: -0.659 local terms energy: -99.254163 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -305.417506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.417506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.417506 (E_RNA) where: Base-Base interactions energy: -221.835 where: short stacking energy: -95.251 Base-Backbone interact. energy: -0.616 local terms energy: -82.966595 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -25.498 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: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -304.596243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.596243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.596243 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -88.281 Base-Backbone interact. energy: -1.062 local terms energy: -98.393553 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -22.663 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: 199 Temperature: 1.050000 Total energy: -298.544675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.544675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.544675 (E_RNA) where: Base-Base interactions energy: -207.784 where: short stacking energy: -93.735 Base-Backbone interact. energy: 0.443 local terms energy: -91.203924 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -257.038882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.038882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.038882 (E_RNA) where: Base-Base interactions energy: -173.857 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.011 local terms energy: -83.171673 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -242.472229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.472229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.472229 (E_RNA) where: Base-Base interactions energy: -164.141 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.086 local terms energy: -78.245407 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -25.950 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: 199 Temperature: 1.200000 Total energy: -242.181474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.181474 (E_RNA) where: Base-Base interactions energy: -157.622 where: short stacking energy: -75.802 Base-Backbone interact. energy: -0.068 local terms energy: -84.491561 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -12.332 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -193.829092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.829092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.829092 (E_RNA) where: Base-Base interactions energy: -123.222 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.288 local terms energy: -70.318337 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -6.619 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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -105.233525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.233525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.233525 (E_RNA) where: Base-Base interactions energy: -33.722 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.373 local terms energy: -71.138323 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -99.433052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.433052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.433052 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -29.718 Base-Backbone interact. energy: 0.035 local terms energy: -57.374259 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -0.095 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -318.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.350865 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -100.407 Base-Backbone interact. energy: -1.129 local terms energy: -96.627445 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -309.530632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.530632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.530632 (E_RNA) where: Base-Base interactions energy: -219.596 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.319 local terms energy: -89.615314 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -311.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.097958 (E_RNA) where: Base-Base interactions energy: -212.850 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.708 local terms energy: -97.540100 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -27.893 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -287.727128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.727128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.727128 (E_RNA) where: Base-Base interactions energy: -211.674 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.735 local terms energy: -75.318705 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -21.437 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -261.129983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.129983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.129983 (E_RNA) where: Base-Base interactions energy: -170.541 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.424 local terms energy: -90.165189 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -242.767797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.767797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.767797 (E_RNA) where: Base-Base interactions energy: -158.600 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.001 local terms energy: -84.166313 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -185.210951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.210951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.210951 (E_RNA) where: Base-Base interactions energy: -109.576 where: short stacking energy: -57.695 Base-Backbone interact. energy: -0.123 local terms energy: -75.511663 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -258.811193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.811193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.811193 (E_RNA) where: Base-Base interactions energy: -178.756 where: short stacking energy: -69.476 Base-Backbone interact. energy: -0.109 local terms energy: -79.946096 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -18.037 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -103.920499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.920499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.920499 (E_RNA) where: Base-Base interactions energy: -54.550 where: short stacking energy: -18.392 Base-Backbone interact. energy: -0.352 local terms energy: -49.018107 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -10.204 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -98.412905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.412905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.412905 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -37.246 Base-Backbone interact. energy: 0.268 local terms energy: -56.272259 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -318.493082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.493082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.493082 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -96.004 Base-Backbone interact. energy: -1.241 local terms energy: -98.994370 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -306.413404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.413404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.413404 (E_RNA) where: Base-Base interactions energy: -209.623 where: short stacking energy: -77.857 Base-Backbone interact. energy: -1.371 local terms energy: -95.419294 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -24.464 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -307.972599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.972599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.972599 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.736 local terms energy: -100.454589 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -295.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.177776 (E_RNA) where: Base-Base interactions energy: -194.426 where: short stacking energy: -86.741 Base-Backbone interact. energy: -0.275 local terms energy: -100.477322 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -250.558584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.558584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.558584 (E_RNA) where: Base-Base interactions energy: -160.132 where: short stacking energy: -76.827 Base-Backbone interact. energy: -1.670 local terms energy: -88.756457 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -238.312398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.312398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.312398 (E_RNA) where: Base-Base interactions energy: -148.050 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.068 local terms energy: -90.194357 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -181.512810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.512810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.512810 (E_RNA) where: Base-Base interactions energy: -111.510 where: short stacking energy: -53.632 Base-Backbone interact. energy: -0.707 local terms energy: -69.296369 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -9.125 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -118.474851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.474851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.474851 (E_RNA) where: Base-Base interactions energy: -54.648 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.274 local terms energy: -63.552761 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -10.368 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: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -232.752017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.752017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.752017 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.248 local terms energy: -82.056283 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -20.941 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -107.251112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.251112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.251112 (E_RNA) where: Base-Base interactions energy: -42.952 where: short stacking energy: -32.397 Base-Backbone interact. energy: -0.302 local terms energy: -63.997206 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -9.420 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: 202 Temperature: 0.900000 Total energy: -319.113995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.113995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.113995 (E_RNA) where: Base-Base interactions energy: -215.616 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.532 local terms energy: -102.965465 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -27.156 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -313.709740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.709740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709740 (E_RNA) where: Base-Base interactions energy: -210.202 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.012 local terms energy: -103.496092 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -300.367317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.367317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.367317 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -87.418 Base-Backbone interact. energy: -1.509 local terms energy: -89.137326 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -305.564908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.564908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.564908 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.722 local terms energy: -101.643683 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -25.503 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -252.473589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.473589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.473589 (E_RNA) where: Base-Base interactions energy: -163.699 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.033 local terms energy: -88.741393 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -26.034 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -240.564294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.564294 (E_RNA) where: Base-Base interactions energy: -152.866 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.007 local terms energy: -87.691465 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -237.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.771796 (E_RNA) where: Base-Base interactions energy: -148.803 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.434 local terms energy: -88.534876 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -106.468866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.468866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.468866 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -37.897 Base-Backbone interact. energy: -0.617 local terms energy: -54.925042 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -5.345 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -221.983997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.983997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.983997 (E_RNA) where: Base-Base interactions energy: -147.597 where: short stacking energy: -64.786 Base-Backbone interact. energy: -0.091 local terms energy: -74.295572 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -93.188050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.188050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.188050 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -26.900 Base-Backbone interact. energy: -1.353 local terms energy: -48.430118 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: 2.452 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -311.459344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.459344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.459344 (E_RNA) where: Base-Base interactions energy: -214.595 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.133 local terms energy: -96.731591 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -307.451397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.451397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.451397 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.016 local terms energy: -100.993513 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -28.420 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -303.172767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.172767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.172767 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -81.051 Base-Backbone interact. energy: 0.459 local terms energy: -96.674995 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -24.376 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -254.785517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.785517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.785517 (E_RNA) where: Base-Base interactions energy: -165.500 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.700 local terms energy: -88.585540 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -279.715253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.715253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.715253 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.090 local terms energy: -83.923869 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -20.838 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -229.131335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.131335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.131335 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.004 local terms energy: -71.394792 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -205.644202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.644202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.644202 (E_RNA) where: Base-Base interactions energy: -131.415 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.384 local terms energy: -73.844610 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -243.276538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.276538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.276538 (E_RNA) where: Base-Base interactions energy: -163.620 where: short stacking energy: -66.180 Base-Backbone interact. energy: -0.370 local terms energy: -79.286631 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -99.733125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.733125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.733125 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -43.585 Base-Backbone interact. energy: 0.100 local terms energy: -56.052749 where: bonds (distance) C4'-P energy: -4.642 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -11.360 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -90.491752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.491752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.491752 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -30.178 Base-Backbone interact. energy: -0.140 local terms energy: -60.173540 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -5.615 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -309.487212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.487212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.487212 (E_RNA) where: Base-Base interactions energy: -216.897 where: short stacking energy: -86.527 Base-Backbone interact. energy: -2.112 local terms energy: -90.477551 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -310.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.700750 (E_RNA) where: Base-Base interactions energy: -210.518 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.416 local terms energy: -99.766834 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -28.127 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -292.617055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.617055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.617055 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -80.862 Base-Backbone interact. energy: -1.074 local terms energy: -97.684138 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -26.196 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -263.608735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.608735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.608735 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.147 local terms energy: -89.722472 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -23.763 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -270.423456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.423456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.423456 (E_RNA) where: Base-Base interactions energy: -190.550 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.016 local terms energy: -79.857027 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -241.427091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.427091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.427091 (E_RNA) where: Base-Base interactions energy: -155.826 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.775 local terms energy: -84.825875 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -233.850844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.850844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.850844 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.012 local terms energy: -75.484798 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -205.648272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.648272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.648272 (E_RNA) where: Base-Base interactions energy: -137.646 where: short stacking energy: -54.120 Base-Backbone interact. energy: -0.127 local terms energy: -67.875343 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -91.774282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.774282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.774282 (E_RNA) where: Base-Base interactions energy: -33.098 where: short stacking energy: -29.422 Base-Backbone interact. energy: -1.356 local terms energy: -57.320807 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -8.223 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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -93.248183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.248183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.248183 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -20.107 Base-Backbone interact. energy: -0.419 local terms energy: -51.039144 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -302.314290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.314290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.314290 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -79.916 Base-Backbone interact. energy: -1.338 local terms energy: -96.731251 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -312.418955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.418955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.418955 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.001 local terms energy: -101.585523 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -302.041849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.041849 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -91.363 Base-Backbone interact. energy: 0.063 local terms energy: -93.704535 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -283.005491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.005491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.005491 (E_RNA) where: Base-Base interactions energy: -188.598 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.268 local terms energy: -94.138934 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -253.400767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.400767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.400767 (E_RNA) where: Base-Base interactions energy: -171.995 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.174 local terms energy: -81.231449 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -24.891 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -246.397171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.397171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.397171 (E_RNA) where: Base-Base interactions energy: -154.111 where: short stacking energy: -79.261 Base-Backbone interact. energy: -0.056 local terms energy: -92.230047 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -223.234802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.234802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.234802 (E_RNA) where: Base-Base interactions energy: -140.085 where: short stacking energy: -66.099 Base-Backbone interact. energy: -1.224 local terms energy: -81.925283 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -12.596 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -185.665572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.665572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.665572 (E_RNA) where: Base-Base interactions energy: -119.315 where: short stacking energy: -49.455 Base-Backbone interact. energy: -0.081 local terms energy: -66.268823 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -100.485749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.485749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.485749 (E_RNA) where: Base-Base interactions energy: -41.439 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.148 local terms energy: -58.898468 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -98.661369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.661369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.661369 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -36.662 Base-Backbone interact. energy: 1.737 local terms energy: -63.736203 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -312.115416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.115416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.115416 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.346 local terms energy: -99.177275 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -313.769672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.769672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.769672 (E_RNA) where: Base-Base interactions energy: -216.636 where: short stacking energy: -90.661 Base-Backbone interact. energy: -0.443 local terms energy: -96.690813 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -304.230364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.230364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.230364 (E_RNA) where: Base-Base interactions energy: -209.958 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.007 local terms energy: -94.265601 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -299.224778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.224778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.224778 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -84.823 Base-Backbone interact. energy: -0.369 local terms energy: -94.411629 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -243.769857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.769857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.769857 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -75.119 Base-Backbone interact. energy: 0.322 local terms energy: -84.915749 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -229.284628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.284628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.284628 (E_RNA) where: Base-Base interactions energy: -141.402 where: short stacking energy: -62.111 Base-Backbone interact. energy: -0.078 local terms energy: -87.804029 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -14.382 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -242.389359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.389359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.389359 (E_RNA) where: Base-Base interactions energy: -151.412 where: short stacking energy: -69.712 Base-Backbone interact. energy: -0.691 local terms energy: -90.286715 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -20.782 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -195.436015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.436015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.436015 (E_RNA) where: Base-Base interactions energy: -119.116 where: short stacking energy: -62.058 Base-Backbone interact. energy: -0.115 local terms energy: -76.204533 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -127.563664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.563664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.563664 (E_RNA) where: Base-Base interactions energy: -72.351 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.309 local terms energy: -54.903315 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -3.895 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -104.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.918402 (E_RNA) where: Base-Base interactions energy: -38.035 where: short stacking energy: -38.035 Base-Backbone interact. energy: 0.332 local terms energy: -67.215035 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -312.073665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.073665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.073665 (E_RNA) where: Base-Base interactions energy: -215.496 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.113 local terms energy: -96.464082 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -308.436570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.436570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.436570 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -83.807 Base-Backbone interact. energy: -0.308 local terms energy: -97.319323 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -306.504813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.504813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.504813 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -90.162 Base-Backbone interact. energy: 0.467 local terms energy: -93.634574 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -302.664511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.664511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.664511 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.118 local terms energy: -89.978193 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -250.608820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.608820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.608820 (E_RNA) where: Base-Base interactions energy: -152.397 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.211 local terms energy: -98.000714 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -237.361350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.361350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.361350 (E_RNA) where: Base-Base interactions energy: -154.289 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.613 local terms energy: -82.459715 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -13.872 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -215.939464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.939464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.939464 (E_RNA) where: Base-Base interactions energy: -141.391 where: short stacking energy: -56.645 Base-Backbone interact. energy: 2.740 local terms energy: -77.288577 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -237.898450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.898450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.898450 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.124 local terms energy: -68.373479 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -9.600 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -139.392165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.392165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.392165 (E_RNA) where: Base-Base interactions energy: -83.370 where: short stacking energy: -35.500 Base-Backbone interact. energy: -0.284 local terms energy: -55.737837 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -2.254 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -101.027820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.027820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.027820 (E_RNA) where: Base-Base interactions energy: -57.505 where: short stacking energy: -40.578 Base-Backbone interact. energy: -0.131 local terms energy: -43.392458 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -0.629 tors. eta vs tors. theta energy: 0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -313.840852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.840852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.840852 (E_RNA) where: Base-Base interactions energy: -207.671 where: short stacking energy: -86.889 Base-Backbone interact. energy: -0.007 local terms energy: -106.162561 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -295.485927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.485927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.485927 (E_RNA) where: Base-Base interactions energy: -196.769 where: short stacking energy: -73.136 Base-Backbone interact. energy: -2.809 local terms energy: -95.907232 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -14.574 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -289.748750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.748750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.748750 (E_RNA) where: Base-Base interactions energy: -200.188 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.218 local terms energy: -89.343243 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -300.589341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.589341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.589341 (E_RNA) where: Base-Base interactions energy: -201.696 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.001 local terms energy: -98.892707 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -232.237765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.237765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.237765 (E_RNA) where: Base-Base interactions energy: -142.247 where: short stacking energy: -74.805 Base-Backbone interact. energy: -0.025 local terms energy: -89.966208 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -249.145067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.145067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.145067 (E_RNA) where: Base-Base interactions energy: -160.151 where: short stacking energy: -75.531 Base-Backbone interact. energy: -0.113 local terms energy: -88.881305 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -255.280339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.280339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.280339 (E_RNA) where: Base-Base interactions energy: -171.678 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.193 local terms energy: -83.409585 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -20.495 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -175.402959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.402959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.402959 (E_RNA) where: Base-Base interactions energy: -106.398 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.444 local terms energy: -68.561801 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -107.913264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.913264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.913264 (E_RNA) where: Base-Base interactions energy: -51.731 where: short stacking energy: -26.171 Base-Backbone interact. energy: -1.164 local terms energy: -55.017559 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -99.674933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.674933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.674933 (E_RNA) where: Base-Base interactions energy: -42.161 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.169 local terms energy: -57.345870 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -316.690976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.690976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.690976 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -91.006 Base-Backbone interact. energy: -1.699 local terms energy: -94.676306 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -320.361239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361239 (E_RNA) where: Base-Base interactions energy: -222.276 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.084 local terms energy: -98.001410 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -305.532739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.532739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.532739 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -85.353 Base-Backbone interact. energy: -1.489 local terms energy: -100.290393 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.337 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -293.469053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.469053 (E_RNA) where: Base-Base interactions energy: -205.359 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.013 local terms energy: -88.096364 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -22.194 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -249.586370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.586370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.586370 (E_RNA) where: Base-Base interactions energy: -168.122 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.076 local terms energy: -81.388686 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -259.609998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.609998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.609998 (E_RNA) where: Base-Base interactions energy: -169.911 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.001 local terms energy: -89.698425 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -20.984 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -238.678409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.678409 (E_RNA) where: Base-Base interactions energy: -162.976 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.067 local terms energy: -75.634712 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -130.116619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.116619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.116619 (E_RNA) where: Base-Base interactions energy: -60.015 where: short stacking energy: -39.713 Base-Backbone interact. energy: -1.924 local terms energy: -68.177638 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -5.824 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -94.799490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.799490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.799490 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -33.150 Base-Backbone interact. energy: 0.410 local terms energy: -55.473376 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -91.530879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.530879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.530879 (E_RNA) where: Base-Base interactions energy: -30.651 where: short stacking energy: -30.651 Base-Backbone interact. energy: 0.165 local terms energy: -61.044396 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -7.207 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: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -320.338285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.338285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.338285 (E_RNA) where: Base-Base interactions energy: -221.025 where: short stacking energy: -91.267 Base-Backbone interact. energy: -0.493 local terms energy: -98.820240 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -321.101171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.101171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.101171 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.547 local terms energy: -97.579063 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -26.787 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -302.144979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.144979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.144979 (E_RNA) where: Base-Base interactions energy: -208.075 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.352 local terms energy: -93.717579 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -24.970 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -293.337090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.337090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.337090 (E_RNA) where: Base-Base interactions energy: -198.146 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.006 local terms energy: -95.185170 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -28.189 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -278.563463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.563463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.563463 (E_RNA) where: Base-Base interactions energy: -195.267 where: short stacking energy: -74.805 Base-Backbone interact. energy: -0.934 local terms energy: -82.362657 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -255.007988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.007988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.007988 (E_RNA) where: Base-Base interactions energy: -167.750 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.191 local terms energy: -87.067883 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -219.520384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.520384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.520384 (E_RNA) where: Base-Base interactions energy: -143.614 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.340 local terms energy: -75.565615 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -171.442835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.442835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.442835 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -40.085 Base-Backbone interact. energy: -0.547 local terms energy: -74.260758 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -15.368 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -105.610948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.610948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.610948 (E_RNA) where: Base-Base interactions energy: -48.961 where: short stacking energy: -28.164 Base-Backbone interact. energy: -1.350 local terms energy: -55.300132 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -11.022 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -89.808923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.808923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.808923 (E_RNA) where: Base-Base interactions energy: -28.014 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.190 local terms energy: -61.604147 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -9.519 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -320.703847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.703847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.703847 (E_RNA) where: Base-Base interactions energy: -222.361 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.038 local terms energy: -98.304705 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -312.530489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.530489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.530489 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.485 local terms energy: -98.395595 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -15.689 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -317.053104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.053104 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.466 local terms energy: -100.280780 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -27.730 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -291.435730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.435730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.435730 (E_RNA) where: Base-Base interactions energy: -207.970 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.677 local terms energy: -82.787867 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -288.541336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.541336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.541336 (E_RNA) where: Base-Base interactions energy: -204.327 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.563 local terms energy: -83.650656 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -245.205520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.205520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.205520 (E_RNA) where: Base-Base interactions energy: -166.449 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.003 local terms energy: -78.753832 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -22.262 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -219.505213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.505213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.505213 (E_RNA) where: Base-Base interactions energy: -145.776 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.016 local terms energy: -73.712740 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -171.913673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.913673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.913673 (E_RNA) where: Base-Base interactions energy: -102.256 where: short stacking energy: -51.909 Base-Backbone interact. energy: -0.049 local terms energy: -69.608447 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -7.547 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -108.210509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.210509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.210509 (E_RNA) where: Base-Base interactions energy: -41.690 where: short stacking energy: -40.814 Base-Backbone interact. energy: 2.563 local terms energy: -69.083534 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -95.174741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.174741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174741 (E_RNA) where: Base-Base interactions energy: -35.249 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.118 local terms energy: -59.808080 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -4.940 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -311.896362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.896362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.896362 (E_RNA) where: Base-Base interactions energy: -210.543 where: short stacking energy: -86.051 Base-Backbone interact. energy: -0.957 local terms energy: -100.396497 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -317.073275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.073275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.073275 (E_RNA) where: Base-Base interactions energy: -219.962 where: short stacking energy: -88.328 Base-Backbone interact. energy: 0.043 local terms energy: -97.154336 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -26.582 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -303.270020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.270020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.270020 (E_RNA) where: Base-Base interactions energy: -205.071 where: short stacking energy: -83.620 Base-Backbone interact. energy: -0.761 local terms energy: -97.438632 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.539 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -297.559285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.559285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.559285 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -88.475 Base-Backbone interact. energy: 0.742 local terms energy: -89.832199 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -255.706926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.706926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.706926 (E_RNA) where: Base-Base interactions energy: -160.602 where: short stacking energy: -81.190 Base-Backbone interact. energy: -0.104 local terms energy: -95.000615 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -12.193 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -260.827627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.827627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.827627 (E_RNA) where: Base-Base interactions energy: -171.914 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.109 local terms energy: -88.803971 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -17.630 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -233.195051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.195051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.195051 (E_RNA) where: Base-Base interactions energy: -140.298 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.244 local terms energy: -92.653881 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -174.714101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.714101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.714101 (E_RNA) where: Base-Base interactions energy: -111.676 where: short stacking energy: -57.480 Base-Backbone interact. energy: -0.195 local terms energy: -62.842718 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -11.737 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: 212 Temperature: 1.300000 Total energy: -99.973131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.973131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973131 (E_RNA) where: Base-Base interactions energy: -50.936 where: short stacking energy: -50.936 Base-Backbone interact. energy: 1.032 local terms energy: -50.069407 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -4.184 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -102.482801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.482801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.482801 (E_RNA) where: Base-Base interactions energy: -30.864 where: short stacking energy: -29.740 Base-Backbone interact. energy: 1.432 local terms energy: -73.050388 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -325.529099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.529099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.529099 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -93.523 Base-Backbone interact. energy: -0.168 local terms energy: -100.359871 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -28.590 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -312.688827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.688827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.688827 (E_RNA) where: Base-Base interactions energy: -215.811 where: short stacking energy: -85.921 Base-Backbone interact. energy: -2.217 local terms energy: -94.661363 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -304.936872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.936872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.936872 (E_RNA) where: Base-Base interactions energy: -207.817 where: short stacking energy: -90.561 Base-Backbone interact. energy: -1.318 local terms energy: -95.801035 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -295.022897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.022897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.022897 (E_RNA) where: Base-Base interactions energy: -194.403 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.002 local terms energy: -100.617928 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -253.689354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.689354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.689354 (E_RNA) where: Base-Base interactions energy: -163.600 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.100 local terms energy: -89.988885 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -23.850 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -233.958785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.958785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.958785 (E_RNA) where: Base-Base interactions energy: -147.803 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.489 local terms energy: -85.667300 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -248.316592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.316592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.316592 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -73.908 Base-Backbone interact. energy: 1.746 local terms energy: -80.612701 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -168.759375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.759375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.759375 (E_RNA) where: Base-Base interactions energy: -99.499 where: short stacking energy: -56.409 Base-Backbone interact. energy: 5.093 local terms energy: -74.353288 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -101.945761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.945761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.945761 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -29.628 Base-Backbone interact. energy: -1.107 local terms energy: -64.614336 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -91.562850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562850 (E_RNA) where: Base-Base interactions energy: -22.325 where: short stacking energy: -22.325 Base-Backbone interact. energy: -0.137 local terms energy: -69.100702 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -313.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.954393 (E_RNA) where: Base-Base interactions energy: -218.407 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.322 local terms energy: -95.225736 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -301.672685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.672685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.672685 (E_RNA) where: Base-Base interactions energy: -210.261 where: short stacking energy: -87.951 Base-Backbone interact. energy: -1.140 local terms energy: -90.271992 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -307.415589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.415589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.415589 (E_RNA) where: Base-Base interactions energy: -213.926 where: short stacking energy: -81.466 Base-Backbone interact. energy: -0.037 local terms energy: -93.452791 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -293.046843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.046843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.046843 (E_RNA) where: Base-Base interactions energy: -201.127 where: short stacking energy: -94.486 Base-Backbone interact. energy: 1.920 local terms energy: -93.839883 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -25.451 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -262.126004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.126004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.126004 (E_RNA) where: Base-Base interactions energy: -167.395 where: short stacking energy: -92.179 Base-Backbone interact. energy: 0.192 local terms energy: -94.922709 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -23.572 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -232.350977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.350977 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -70.103 Base-Backbone interact. energy: -0.215 local terms energy: -83.178242 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -237.351331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.351331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.351331 (E_RNA) where: Base-Base interactions energy: -159.433 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.097 local terms energy: -77.821763 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -167.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.726698 (E_RNA) where: Base-Base interactions energy: -92.715 where: short stacking energy: -40.616 Base-Backbone interact. energy: -0.293 local terms energy: -74.719024 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -86.672501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.672501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.672501 (E_RNA) where: Base-Base interactions energy: -33.009 where: short stacking energy: -31.182 Base-Backbone interact. energy: -0.250 local terms energy: -53.414008 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -102.408376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.408376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.408376 (E_RNA) where: Base-Base interactions energy: -43.024 where: short stacking energy: -39.158 Base-Backbone interact. energy: 0.826 local terms energy: -60.210332 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -1.900 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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -321.263258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.263258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.263258 (E_RNA) where: Base-Base interactions energy: -219.156 where: short stacking energy: -92.123 Base-Backbone interact. energy: -1.297 local terms energy: -100.809948 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -28.060 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -307.153724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.153724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.153724 (E_RNA) where: Base-Base interactions energy: -217.882 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.761 local terms energy: -88.510013 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -293.999542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.999542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999542 (E_RNA) where: Base-Base interactions energy: -195.474 where: short stacking energy: -83.735 Base-Backbone interact. energy: -0.589 local terms energy: -97.936597 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -296.816974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.816974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.816974 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.305 local terms energy: -90.082185 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -15.065 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -242.889769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.889769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.889769 (E_RNA) where: Base-Base interactions energy: -154.399 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.182 local terms energy: -88.309406 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -258.316921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.316921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.316921 (E_RNA) where: Base-Base interactions energy: -165.185 where: short stacking energy: -76.662 Base-Backbone interact. energy: 3.672 local terms energy: -96.804078 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -236.244985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.244985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.244985 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.861 local terms energy: -79.486787 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -174.281937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.281937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.281937 (E_RNA) where: Base-Base interactions energy: -106.855 where: short stacking energy: -49.935 Base-Backbone interact. energy: 0.990 local terms energy: -68.416769 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -106.287421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.287421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.287421 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -43.288 Base-Backbone interact. energy: -0.266 local terms energy: -60.663536 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.263 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -88.158887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.158887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.158887 (E_RNA) where: Base-Base interactions energy: -37.948 where: short stacking energy: -37.948 Base-Backbone interact. energy: 0.102 local terms energy: -50.312624 where: bonds (distance) C4'-P energy: -7.913 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -6.398 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -311.545407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.545407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.545407 (E_RNA) where: Base-Base interactions energy: -216.187 where: short stacking energy: -91.393 Base-Backbone interact. energy: -1.409 local terms energy: -93.949586 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -25.818 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -310.814378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.814378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.814378 (E_RNA) where: Base-Base interactions energy: -208.939 where: short stacking energy: -91.949 Base-Backbone interact. energy: -1.475 local terms energy: -100.400702 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -300.056177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.056177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.056177 (E_RNA) where: Base-Base interactions energy: -199.771 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.653 local terms energy: -99.631970 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -287.591766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.591766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.591766 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.429 local terms energy: -92.076820 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -265.496104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.496104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.496104 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.013 local terms energy: -79.748125 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -229.067562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.067562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.067562 (E_RNA) where: Base-Base interactions energy: -154.354 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.090 local terms energy: -74.623854 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -198.665447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.665447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.665447 (E_RNA) where: Base-Base interactions energy: -123.470 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.081 local terms energy: -75.114568 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -231.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.231699 (E_RNA) where: Base-Base interactions energy: -148.678 where: short stacking energy: -68.139 Base-Backbone interact. energy: -0.218 local terms energy: -82.335979 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -102.819191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.819191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.819191 (E_RNA) where: Base-Base interactions energy: -42.002 where: short stacking energy: -25.720 Base-Backbone interact. energy: -0.092 local terms energy: -60.724936 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -1.374 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -98.811562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.811562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.811562 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -28.772 Base-Backbone interact. energy: -0.434 local terms energy: -56.282418 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -315.007364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.007364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.007364 (E_RNA) where: Base-Base interactions energy: -211.739 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.001 local terms energy: -103.268063 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -27.980 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -305.588931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.588931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.588931 (E_RNA) where: Base-Base interactions energy: -205.270 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.195 local terms energy: -100.123802 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -300.093203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.093203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.093203 (E_RNA) where: Base-Base interactions energy: -209.486 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.500 local terms energy: -90.106475 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -295.414584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.414584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.414584 (E_RNA) where: Base-Base interactions energy: -208.520 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.061 local terms energy: -86.832884 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -24.271 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -272.274201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.274201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.274201 (E_RNA) where: Base-Base interactions energy: -184.136 where: short stacking energy: -78.324 Base-Backbone interact. energy: -0.122 local terms energy: -88.016046 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -237.487939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.487939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.487939 (E_RNA) where: Base-Base interactions energy: -151.727 where: short stacking energy: -82.494 Base-Backbone interact. energy: -0.276 local terms energy: -85.485431 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -224.812524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.812524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.812524 (E_RNA) where: Base-Base interactions energy: -141.056 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.236 local terms energy: -83.519725 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -18.688 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -210.268947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268947 (E_RNA) where: Base-Base interactions energy: -130.434 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.167 local terms energy: -79.668305 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -112.164372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.164372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.164372 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -34.674 Base-Backbone interact. energy: -0.120 local terms energy: -60.155614 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -7.499 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -89.277989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.277989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.277989 (E_RNA) where: Base-Base interactions energy: -21.903 where: short stacking energy: -17.145 Base-Backbone interact. energy: -0.312 local terms energy: -67.063506 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -16.007 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -309.709934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.709934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.709934 (E_RNA) where: Base-Base interactions energy: -211.690 where: short stacking energy: -81.808 Base-Backbone interact. energy: -0.143 local terms energy: -97.877565 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -25.356 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -305.109815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.109815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.109815 (E_RNA) where: Base-Base interactions energy: -209.577 where: short stacking energy: -80.830 Base-Backbone interact. energy: -1.358 local terms energy: -94.174461 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -24.510 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -306.396618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.396618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396618 (E_RNA) where: Base-Base interactions energy: -212.693 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.112 local terms energy: -93.591844 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -296.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.097280 (E_RNA) where: Base-Base interactions energy: -202.906 where: short stacking energy: -85.110 Base-Backbone interact. energy: -0.936 local terms energy: -92.254966 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -282.551188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.551188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.551188 (E_RNA) where: Base-Base interactions energy: -187.677 where: short stacking energy: -83.378 Base-Backbone interact. energy: 0.157 local terms energy: -95.030776 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -247.559525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.559525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.559525 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.599 local terms energy: -88.487740 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -19.019 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -231.588026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.588026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.588026 (E_RNA) where: Base-Base interactions energy: -151.142 where: short stacking energy: -71.514 Base-Backbone interact. energy: -0.051 local terms energy: -80.395333 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -207.283839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.283839 (E_RNA) where: Base-Base interactions energy: -130.451 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.240 local terms energy: -76.592687 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -16.419 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -98.237127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.237127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.237127 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -31.741 Base-Backbone interact. energy: -0.695 local terms energy: -62.445647 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -96.624102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.624102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.624102 (E_RNA) where: Base-Base interactions energy: -45.514 where: short stacking energy: -39.946 Base-Backbone interact. energy: -0.028 local terms energy: -51.082251 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -315.685732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.685732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.685732 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.289 local terms energy: -88.292991 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -25.057 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -315.738996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.738996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.738996 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -83.888 Base-Backbone interact. energy: -0.396 local terms energy: -95.806383 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -24.504 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -295.852191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.852191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.852191 (E_RNA) where: Base-Base interactions energy: -210.171 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.923 local terms energy: -84.757861 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -294.527023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.527023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.527023 (E_RNA) where: Base-Base interactions energy: -202.411 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.964 local terms energy: -91.152609 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -26.082 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -298.080100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.080100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.080100 (E_RNA) where: Base-Base interactions energy: -207.957 where: short stacking energy: -91.452 Base-Backbone interact. energy: -0.718 local terms energy: -89.405270 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -233.416810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.416810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.416810 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.097 local terms energy: -81.076347 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -12.454 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -230.420324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.420324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.420324 (E_RNA) where: Base-Base interactions energy: -149.624 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.038 local terms energy: -80.758300 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -220.832977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.832977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.832977 (E_RNA) where: Base-Base interactions energy: -141.638 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.451 local terms energy: -78.744322 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -114.202888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.202888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.202888 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -39.399 Base-Backbone interact. energy: 0.582 local terms energy: -60.984430 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.224 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -93.507645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.507645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.507645 (E_RNA) where: Base-Base interactions energy: -34.123 where: short stacking energy: -20.205 Base-Backbone interact. energy: -0.211 local terms energy: -59.172980 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -321.418385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.418385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.418385 (E_RNA) where: Base-Base interactions energy: -219.866 where: short stacking energy: -91.136 Base-Backbone interact. energy: -0.754 local terms energy: -100.798207 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -307.020090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.020090 (E_RNA) where: Base-Base interactions energy: -206.635 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.058 local terms energy: -100.326816 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -302.977947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.977947 (E_RNA) where: Base-Base interactions energy: -211.645 where: short stacking energy: -85.920 Base-Backbone interact. energy: -0.039 local terms energy: -91.293439 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -26.184 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -283.215467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.215467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.215467 (E_RNA) where: Base-Base interactions energy: -196.437 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.013 local terms energy: -86.765253 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -288.088231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.088231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.088231 (E_RNA) where: Base-Base interactions energy: -197.517 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.976 local terms energy: -89.594997 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -24.344 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -203.794137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.794137 (E_RNA) where: Base-Base interactions energy: -132.095 where: short stacking energy: -64.691 Base-Backbone interact. energy: -0.150 local terms energy: -71.548723 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -10.177 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -203.299755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.299755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.299755 (E_RNA) where: Base-Base interactions energy: -129.471 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.879 local terms energy: -72.949117 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -13.295 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -212.151746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.151746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.151746 (E_RNA) where: Base-Base interactions energy: -142.353 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.489 local terms energy: -69.310470 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -104.706019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.706019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.706019 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.067 local terms energy: -65.255250 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -104.705412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.705412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.705412 (E_RNA) where: Base-Base interactions energy: -36.715 where: short stacking energy: -34.403 Base-Backbone interact. energy: -0.332 local terms energy: -67.657969 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -309.126776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.126776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.126776 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.078 local terms energy: -92.337227 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -309.962360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.962360 (E_RNA) where: Base-Base interactions energy: -216.899 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.468 local terms energy: -92.595495 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -24.866 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -309.398306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.398306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.398306 (E_RNA) where: Base-Base interactions energy: -217.627 where: short stacking energy: -85.632 Base-Backbone interact. energy: -1.902 local terms energy: -89.870100 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -23.902 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -290.893331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.893331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.893331 (E_RNA) where: Base-Base interactions energy: -203.146 where: short stacking energy: -83.815 Base-Backbone interact. energy: -0.097 local terms energy: -87.649846 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.329 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: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -281.738815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.738815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.738815 (E_RNA) where: Base-Base interactions energy: -189.658 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.493 local terms energy: -91.587781 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -216.750063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.750063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.750063 (E_RNA) where: Base-Base interactions energy: -133.769 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.263 local terms energy: -82.717757 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -16.233 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -200.266235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.266235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.266235 (E_RNA) where: Base-Base interactions energy: -121.045 where: short stacking energy: -59.959 Base-Backbone interact. energy: -0.748 local terms energy: -78.473371 where: bonds (distance) C4'-P energy: -8.220 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -20.021 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: 221 Temperature: 1.250000 Total energy: -227.754480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.754480 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -74.538 Base-Backbone interact. energy: 0.048 local terms energy: -76.576657 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -100.540091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.540091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.540091 (E_RNA) where: Base-Base interactions energy: -40.394 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.788 local terms energy: -59.357867 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -86.323481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.323481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.323481 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -33.264 Base-Backbone interact. energy: -0.840 local terms energy: -51.074996 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -10.542 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -317.980089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.980089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.980089 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.930 local terms energy: -98.880204 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -29.634 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -310.109564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.109564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.109564 (E_RNA) where: Base-Base interactions energy: -212.496 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.337 local terms energy: -97.276580 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -289.872606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.872606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.872606 (E_RNA) where: Base-Base interactions energy: -206.551 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.736 local terms energy: -82.585727 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -22.487 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -286.132898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.132898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.132898 (E_RNA) where: Base-Base interactions energy: -195.547 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.835 local terms energy: -89.751516 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -21.360 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -291.951404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.951404 (E_RNA) where: Base-Base interactions energy: -216.674 where: short stacking energy: -81.584 Base-Backbone interact. energy: -0.831 local terms energy: -74.445637 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -226.630782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.630782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.630782 (E_RNA) where: Base-Base interactions energy: -142.815 where: short stacking energy: -73.834 Base-Backbone interact. energy: -0.347 local terms energy: -83.468686 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -243.367093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.367093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.367093 (E_RNA) where: Base-Base interactions energy: -149.332 where: short stacking energy: -70.001 Base-Backbone interact. energy: 0.782 local terms energy: -94.817051 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -24.311 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -162.533781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.533781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.533781 (E_RNA) where: Base-Base interactions energy: -96.119 where: short stacking energy: -48.260 Base-Backbone interact. energy: -0.275 local terms energy: -66.139301 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -111.520578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.520578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.520578 (E_RNA) where: Base-Base interactions energy: -49.721 where: short stacking energy: -49.455 Base-Backbone interact. energy: -0.005 local terms energy: -61.794198 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -98.364815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.364815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.364815 (E_RNA) where: Base-Base interactions energy: -39.985 where: short stacking energy: -39.144 Base-Backbone interact. energy: 0.292 local terms energy: -58.672284 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -4.828 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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -309.734323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.734323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.734323 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -92.472 Base-Backbone interact. energy: -0.372 local terms energy: -94.596219 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -311.339158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.339158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.339158 (E_RNA) where: Base-Base interactions energy: -216.275 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.041 local terms energy: -95.022409 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -303.718143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.718143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.718143 (E_RNA) where: Base-Base interactions energy: -206.588 where: short stacking energy: -86.411 Base-Backbone interact. energy: -1.105 local terms energy: -96.025013 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -23.273 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -295.540912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.540912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.540912 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.069 local terms energy: -87.944410 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -289.808493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.808493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.808493 (E_RNA) where: Base-Base interactions energy: -198.448 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.567 local terms energy: -90.793937 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -226.611512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611512 (E_RNA) where: Base-Base interactions energy: -154.074 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.195 local terms energy: -72.342709 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -210.900280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.900280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.900280 (E_RNA) where: Base-Base interactions energy: -134.785 where: short stacking energy: -68.606 Base-Backbone interact. energy: -0.111 local terms energy: -76.003884 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -175.753124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.753124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.753124 (E_RNA) where: Base-Base interactions energy: -99.027 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.260 local terms energy: -76.466790 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -95.918051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.918051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.918051 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -24.109 Base-Backbone interact. energy: -0.293 local terms energy: -63.287105 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: 1.781 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -91.026638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.026638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.026638 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -29.396 Base-Backbone interact. energy: 0.316 local terms energy: -41.840981 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -7.952 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -317.183545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.183545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.183545 (E_RNA) where: Base-Base interactions energy: -224.071 where: short stacking energy: -95.512 Base-Backbone interact. energy: -0.206 local terms energy: -92.905725 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -292.498006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.498006 (E_RNA) where: Base-Base interactions energy: -196.986 where: short stacking energy: -79.901 Base-Backbone interact. energy: 1.328 local terms energy: -96.840357 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -315.473816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.473816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.473816 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -91.221 Base-Backbone interact. energy: -0.025 local terms energy: -97.865135 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -26.927 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -283.980006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.980006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.980006 (E_RNA) where: Base-Base interactions energy: -194.006 where: short stacking energy: -81.844 Base-Backbone interact. energy: -1.296 local terms energy: -88.677634 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -23.035 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -282.426410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.426410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.426410 (E_RNA) where: Base-Base interactions energy: -199.139 where: short stacking energy: -90.472 Base-Backbone interact. energy: -1.102 local terms energy: -82.185154 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -25.058 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -234.153680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.153680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.153680 (E_RNA) where: Base-Base interactions energy: -151.952 where: short stacking energy: -78.075 Base-Backbone interact. energy: 0.099 local terms energy: -82.300060 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -8.652 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -218.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.967880 (E_RNA) where: Base-Base interactions energy: -136.661 where: short stacking energy: -70.564 Base-Backbone interact. energy: -0.767 local terms energy: -81.539897 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -189.574023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.574023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.574023 (E_RNA) where: Base-Base interactions energy: -118.327 where: short stacking energy: -50.430 Base-Backbone interact. energy: -0.180 local terms energy: -71.066400 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -97.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.660802 (E_RNA) where: Base-Base interactions energy: -44.529 where: short stacking energy: -36.038 Base-Backbone interact. energy: 0.048 local terms energy: -53.179034 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -114.464925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.464925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.464925 (E_RNA) where: Base-Base interactions energy: -65.707 where: short stacking energy: -31.328 Base-Backbone interact. energy: 0.078 local terms energy: -48.835923 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -324.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.926937 (E_RNA) where: Base-Base interactions energy: -222.300 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.073 local terms energy: -102.554513 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -13.701 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -294.517426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.517426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.517426 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.099 local terms energy: -93.627613 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -20.299 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -292.012918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.012918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.012918 (E_RNA) where: Base-Base interactions energy: -201.191 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.074 local terms energy: -90.748358 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -22.529 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -307.344529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.344529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.344529 (E_RNA) where: Base-Base interactions energy: -206.388 where: short stacking energy: -85.071 Base-Backbone interact. energy: 0.284 local terms energy: -101.240898 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.244 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: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -292.722034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.722034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.722034 (E_RNA) where: Base-Base interactions energy: -204.739 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.044 local terms energy: -87.939589 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -9.143 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -215.127480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.127480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.127480 (E_RNA) where: Base-Base interactions energy: -135.718 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.330 local terms energy: -79.079275 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -227.965636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.965636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.965636 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.282 local terms energy: -74.791815 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -185.521615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.521615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.521615 (E_RNA) where: Base-Base interactions energy: -112.538 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.106 local terms energy: -72.877730 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -87.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.889350 (E_RNA) where: Base-Base interactions energy: -36.884 where: short stacking energy: -27.444 Base-Backbone interact. energy: 0.783 local terms energy: -51.787708 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -5.198 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: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -157.986641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.986641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.986641 (E_RNA) where: Base-Base interactions energy: -101.473 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.088 local terms energy: -56.425765 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -315.037794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.037794 (E_RNA) where: Base-Base interactions energy: -217.798 where: short stacking energy: -94.037 Base-Backbone interact. energy: -0.842 local terms energy: -96.397038 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -307.397595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.397595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.397595 (E_RNA) where: Base-Base interactions energy: -206.919 where: short stacking energy: -80.653 Base-Backbone interact. energy: -1.350 local terms energy: -99.128200 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -307.590524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.590524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.590524 (E_RNA) where: Base-Base interactions energy: -202.489 where: short stacking energy: -83.992 Base-Backbone interact. energy: -1.192 local terms energy: -103.909000 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -282.155935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.155935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.155935 (E_RNA) where: Base-Base interactions energy: -192.054 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.309 local terms energy: -89.793053 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -290.457509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.457509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.457509 (E_RNA) where: Base-Base interactions energy: -201.627 where: short stacking energy: -79.637 Base-Backbone interact. energy: -0.107 local terms energy: -88.724001 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -235.713215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.713215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.713215 (E_RNA) where: Base-Base interactions energy: -152.972 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.925 local terms energy: -81.816400 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -218.901956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.901956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.901956 (E_RNA) where: Base-Base interactions energy: -133.610 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.126 local terms energy: -85.166226 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -9.318 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -161.137048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.137048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.137048 (E_RNA) where: Base-Base interactions energy: -92.468 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.159 local terms energy: -68.509410 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -175.144275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.144275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.144275 (E_RNA) where: Base-Base interactions energy: -109.962 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.172 local terms energy: -65.011083 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -90.323758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323758 (E_RNA) where: Base-Base interactions energy: -32.823 where: short stacking energy: -27.448 Base-Backbone interact. energy: 3.382 local terms energy: -60.882631 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -319.473418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.473418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.473418 (E_RNA) where: Base-Base interactions energy: -219.771 where: short stacking energy: -94.919 Base-Backbone interact. energy: -1.014 local terms energy: -98.688479 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -313.244445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.244445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.244445 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -87.836 Base-Backbone interact. energy: -1.088 local terms energy: -94.775338 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -301.425420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.425420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.425420 (E_RNA) where: Base-Base interactions energy: -207.790 where: short stacking energy: -84.754 Base-Backbone interact. energy: -0.458 local terms energy: -93.177024 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -290.665174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.665174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.665174 (E_RNA) where: Base-Base interactions energy: -202.516 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.673 local terms energy: -87.475905 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -252.939832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.939832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.939832 (E_RNA) where: Base-Base interactions energy: -167.087 where: short stacking energy: -68.008 Base-Backbone interact. energy: 2.024 local terms energy: -87.877442 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -222.164265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.164265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.164265 (E_RNA) where: Base-Base interactions energy: -149.117 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.909 local terms energy: -72.137822 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -215.673530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.673530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.673530 (E_RNA) where: Base-Base interactions energy: -137.871 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.550 local terms energy: -77.252732 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -180.040656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.040656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.040656 (E_RNA) where: Base-Base interactions energy: -93.566 where: short stacking energy: -55.130 Base-Backbone interact. energy: -0.292 local terms energy: -86.182711 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -147.464701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.464701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.464701 (E_RNA) where: Base-Base interactions energy: -83.448 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.079 local terms energy: -63.937301 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -95.404519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.404519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.404519 (E_RNA) where: Base-Base interactions energy: -44.708 where: short stacking energy: -21.557 Base-Backbone interact. energy: -0.687 local terms energy: -50.009106 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: 2.206 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -315.409187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.409187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.409187 (E_RNA) where: Base-Base interactions energy: -214.473 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.165 local terms energy: -100.771503 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -310.213465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.213465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.213465 (E_RNA) where: Base-Base interactions energy: -208.562 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.706 local terms energy: -100.945083 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -26.419 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -307.513900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.513900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.513900 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -97.853 Base-Backbone interact. energy: -0.003 local terms energy: -88.972043 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -28.148 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -304.658203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.658203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.658203 (E_RNA) where: Base-Base interactions energy: -206.608 where: short stacking energy: -86.321 Base-Backbone interact. energy: -0.005 local terms energy: -98.045185 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -272.650635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.650635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.650635 (E_RNA) where: Base-Base interactions energy: -185.929 where: short stacking energy: -73.797 Base-Backbone interact. energy: -0.901 local terms energy: -85.819889 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -242.202843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.202843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202843 (E_RNA) where: Base-Base interactions energy: -160.289 where: short stacking energy: -76.188 Base-Backbone interact. energy: -0.232 local terms energy: -81.681436 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -217.424201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.424201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.424201 (E_RNA) where: Base-Base interactions energy: -143.710 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.858 local terms energy: -72.856878 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -17.653 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -209.819070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.819070 (E_RNA) where: Base-Base interactions energy: -138.791 where: short stacking energy: -60.262 Base-Backbone interact. energy: 3.017 local terms energy: -74.045616 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -176.317213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.317213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.317213 (E_RNA) where: Base-Base interactions energy: -105.983 where: short stacking energy: -53.108 Base-Backbone interact. energy: 0.169 local terms energy: -70.502920 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -9.797 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: 228 Temperature: 1.350000 Total energy: -102.333989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.333989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.333989 (E_RNA) where: Base-Base interactions energy: -27.115 where: short stacking energy: -28.215 Base-Backbone interact. energy: -0.833 local terms energy: -74.385438 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -12.948 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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -315.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.161995 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.003 local terms energy: -101.577317 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -301.677286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.677286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.677286 (E_RNA) where: Base-Base interactions energy: -199.650 where: short stacking energy: -81.486 Base-Backbone interact. energy: -0.214 local terms energy: -101.813650 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -309.531304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.531304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.531304 (E_RNA) where: Base-Base interactions energy: -222.741 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.790 local terms energy: -86.000246 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -284.351126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.351126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.351126 (E_RNA) where: Base-Base interactions energy: -199.912 where: short stacking energy: -79.295 Base-Backbone interact. energy: -1.525 local terms energy: -82.913880 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -279.937925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.937925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.937925 (E_RNA) where: Base-Base interactions energy: -190.312 where: short stacking energy: -75.051 Base-Backbone interact. energy: -0.355 local terms energy: -89.271048 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -234.742298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.742298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.742298 (E_RNA) where: Base-Base interactions energy: -143.593 where: short stacking energy: -67.585 Base-Backbone interact. energy: -0.359 local terms energy: -90.790400 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -20.056 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -237.903636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.903636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.903636 (E_RNA) where: Base-Base interactions energy: -149.189 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.492 local terms energy: -88.223101 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -21.215 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -212.289773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.289773 (E_RNA) where: Base-Base interactions energy: -145.024 where: short stacking energy: -59.505 Base-Backbone interact. energy: -1.318 local terms energy: -65.947336 where: bonds (distance) C4'-P energy: -8.282 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -185.342455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.342455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.342455 (E_RNA) where: Base-Base interactions energy: -117.899 where: short stacking energy: -47.726 Base-Backbone interact. energy: 0.274 local terms energy: -67.718020 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -11.172 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -98.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.251117 (E_RNA) where: Base-Base interactions energy: -38.727 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.441 local terms energy: -59.082602 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -14.217 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -322.218350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.218350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.218350 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -93.693 Base-Backbone interact. energy: -1.290 local terms energy: -92.232610 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -311.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.514767 (E_RNA) where: Base-Base interactions energy: -219.093 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.707 local terms energy: -91.715588 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -306.592835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.592835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.592835 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -93.862 Base-Backbone interact. energy: -0.123 local terms energy: -90.724358 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -293.326621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.326621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.326621 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.387 local terms energy: -84.578041 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -283.895947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.895947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.895947 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.649 local terms energy: -83.591972 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -230.055787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.055787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055787 (E_RNA) where: Base-Base interactions energy: -137.907 where: short stacking energy: -64.052 Base-Backbone interact. energy: 0.307 local terms energy: -92.455988 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -241.783482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.783482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.783482 (E_RNA) where: Base-Base interactions energy: -165.749 where: short stacking energy: -77.826 Base-Backbone interact. energy: -0.586 local terms energy: -75.447978 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.394 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -166.568122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.568122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.568122 (E_RNA) where: Base-Base interactions energy: -98.066 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.089 local terms energy: -68.412550 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -6.558 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -197.729993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.729993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.729993 (E_RNA) where: Base-Base interactions energy: -122.528 where: short stacking energy: -54.658 Base-Backbone interact. energy: -1.468 local terms energy: -73.733605 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -93.620182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.620182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.620182 (E_RNA) where: Base-Base interactions energy: -32.088 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.128 local terms energy: -61.404097 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -0.618 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -309.247096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.247096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.247096 (E_RNA) where: Base-Base interactions energy: -212.184 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.233 local terms energy: -96.830265 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -313.070698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.070698 (E_RNA) where: Base-Base interactions energy: -210.866 where: short stacking energy: -88.526 Base-Backbone interact. energy: -1.124 local terms energy: -101.079923 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -28.707 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -305.079557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.079557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.079557 (E_RNA) where: Base-Base interactions energy: -211.190 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.318 local terms energy: -93.571556 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -266.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.487393 (E_RNA) where: Base-Base interactions energy: -179.518 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.372 local terms energy: -86.598089 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -277.905524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.905524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.905524 (E_RNA) where: Base-Base interactions energy: -194.937 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.031 local terms energy: -82.937505 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -17.120 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -236.932773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.932773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.932773 (E_RNA) where: Base-Base interactions energy: -154.547 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.010 local terms energy: -82.376127 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -19.984 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -222.575795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.575795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.575795 (E_RNA) where: Base-Base interactions energy: -147.801 where: short stacking energy: -71.551 Base-Backbone interact. energy: -0.303 local terms energy: -74.471579 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -14.668 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -167.944670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.944670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.944670 (E_RNA) where: Base-Base interactions energy: -95.099 where: short stacking energy: -46.951 Base-Backbone interact. energy: 0.187 local terms energy: -73.033004 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -173.655053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.655053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.655053 (E_RNA) where: Base-Base interactions energy: -110.514 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.227 local terms energy: -62.914282 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -95.581205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.581205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.581205 (E_RNA) where: Base-Base interactions energy: -34.165 where: short stacking energy: -34.165 Base-Backbone interact. energy: -0.027 local terms energy: -61.388602 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -3.496 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: 232 Temperature: 0.900000 Total energy: -313.478529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478529 (E_RNA) where: Base-Base interactions energy: -218.000 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.225 local terms energy: -95.252797 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -29.290 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -314.648626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.648626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.648626 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -93.015 Base-Backbone interact. energy: -1.201 local terms energy: -95.453183 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -302.453055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.453055 (E_RNA) where: Base-Base interactions energy: -211.529 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.090 local terms energy: -90.833421 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -299.037106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.037106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.037106 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -94.390 Base-Backbone interact. energy: -1.374 local terms energy: -88.647859 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -25.010 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -262.429731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.429731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.429731 (E_RNA) where: Base-Base interactions energy: -173.217 where: short stacking energy: -89.141 Base-Backbone interact. energy: 1.128 local terms energy: -90.340847 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -285.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.814830 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -90.794 Base-Backbone interact. energy: -0.014 local terms energy: -87.187618 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -220.666604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.666604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.666604 (E_RNA) where: Base-Base interactions energy: -143.964 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.010 local terms energy: -76.692997 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.830 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -212.399051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.399051 (E_RNA) where: Base-Base interactions energy: -130.248 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.193 local terms energy: -81.957937 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -170.387366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.387366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.387366 (E_RNA) where: Base-Base interactions energy: -103.086 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.592 local terms energy: -66.709715 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -94.747282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.747282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.747282 (E_RNA) where: Base-Base interactions energy: -30.726 where: short stacking energy: -28.613 Base-Backbone interact. energy: -0.248 local terms energy: -63.773595 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -3.239 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -315.999026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.999026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.999026 (E_RNA) where: Base-Base interactions energy: -217.042 where: short stacking energy: -95.424 Base-Backbone interact. energy: -0.497 local terms energy: -98.460552 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -313.342758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342758 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.034 local terms energy: -99.186265 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -300.799363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.799363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.799363 (E_RNA) where: Base-Base interactions energy: -207.205 where: short stacking energy: -86.876 Base-Backbone interact. energy: -1.172 local terms energy: -92.422506 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -28.024 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -301.300244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.300244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.300244 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.457 local terms energy: -85.937779 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -259.216397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.216397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.216397 (E_RNA) where: Base-Base interactions energy: -168.810 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.332 local terms energy: -90.073732 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -280.525953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.525953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.525953 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -85.461 Base-Backbone interact. energy: -0.181 local terms energy: -83.041437 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -215.501433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.501433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.501433 (E_RNA) where: Base-Base interactions energy: -144.536 where: short stacking energy: -66.283 Base-Backbone interact. energy: -0.003 local terms energy: -70.962252 where: bonds (distance) C4'-P energy: -8.427 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -174.295468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.295468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.295468 (E_RNA) where: Base-Base interactions energy: -102.792 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.497 local terms energy: -71.006723 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -193.511177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.511177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511177 (E_RNA) where: Base-Base interactions energy: -116.962 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.420 local terms energy: -76.128925 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -97.241024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.241024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.241024 (E_RNA) where: Base-Base interactions energy: -37.465 where: short stacking energy: -35.565 Base-Backbone interact. energy: 1.367 local terms energy: -61.143323 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -10.653 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: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -322.638063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.638063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.638063 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.119 local terms energy: -101.417377 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -318.677161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.677161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.677161 (E_RNA) where: Base-Base interactions energy: -214.742 where: short stacking energy: -86.039 Base-Backbone interact. energy: -1.787 local terms energy: -102.147997 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -300.078744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.078744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.078744 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -86.782 Base-Backbone interact. energy: 0.690 local terms energy: -93.566481 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -290.674246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.674246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.674246 (E_RNA) where: Base-Base interactions energy: -197.074 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.877 local terms energy: -92.723329 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -22.452 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -288.480701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.480701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.480701 (E_RNA) where: Base-Base interactions energy: -203.104 where: short stacking energy: -88.519 Base-Backbone interact. energy: -0.942 local terms energy: -84.433853 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -27.804 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -262.394697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.394697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.394697 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.053 local terms energy: -94.071557 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -27.314 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -215.381225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.381225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.381225 (E_RNA) where: Base-Base interactions energy: -139.664 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.203 local terms energy: -75.514422 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -210.861692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.861692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.861692 (E_RNA) where: Base-Base interactions energy: -137.346 where: short stacking energy: -57.494 Base-Backbone interact. energy: -0.121 local terms energy: -73.394505 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -171.908410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.908410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.908410 (E_RNA) where: Base-Base interactions energy: -98.581 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.337 local terms energy: -72.989475 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -8.793 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -93.344319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.344319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.344319 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -37.896 Base-Backbone interact. energy: -0.169 local terms energy: -55.168996 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -14.179 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: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -317.678905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.678905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.678905 (E_RNA) where: Base-Base interactions energy: -211.884 where: short stacking energy: -88.460 Base-Backbone interact. energy: -2.461 local terms energy: -103.333830 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -297.822802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.822802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.822802 (E_RNA) where: Base-Base interactions energy: -214.090 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.008 local terms energy: -83.725523 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -302.698919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.698919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.698919 (E_RNA) where: Base-Base interactions energy: -214.591 where: short stacking energy: -96.407 Base-Backbone interact. energy: -0.136 local terms energy: -87.971843 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -282.982526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.982526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.982526 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.508 local terms energy: -80.899623 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -288.321897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.321897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.321897 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -80.698 Base-Backbone interact. energy: -0.968 local terms energy: -89.158090 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.660 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -213.072342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.072342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.072342 (E_RNA) where: Base-Base interactions energy: -141.505 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.954 local terms energy: -70.613204 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -208.627817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.627817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.627817 (E_RNA) where: Base-Base interactions energy: -134.831 where: short stacking energy: -69.392 Base-Backbone interact. energy: 0.762 local terms energy: -74.558197 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -224.167716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.167716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.167716 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.176 local terms energy: -69.926936 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -21.569 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -200.580404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.580404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.580404 (E_RNA) where: Base-Base interactions energy: -122.840 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.075 local terms energy: -77.665490 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -19.211 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -83.295159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.295159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.295159 (E_RNA) where: Base-Base interactions energy: -25.955 where: short stacking energy: -24.374 Base-Backbone interact. energy: -0.218 local terms energy: -57.122086 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -1.467 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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -322.520411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.520411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.520411 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.013 local terms energy: -95.417629 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -309.730270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.730270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.730270 (E_RNA) where: Base-Base interactions energy: -216.460 where: short stacking energy: -85.844 Base-Backbone interact. energy: -2.068 local terms energy: -91.202819 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -306.016177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.016177 (E_RNA) where: Base-Base interactions energy: -206.534 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.298 local terms energy: -99.185128 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -295.792920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.792920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.792920 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -91.141 Base-Backbone interact. energy: -2.229 local terms energy: -84.822341 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.044 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -295.271090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.271090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.271090 (E_RNA) where: Base-Base interactions energy: -207.836 where: short stacking energy: -91.805 Base-Backbone interact. energy: -0.309 local terms energy: -87.126074 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -26.823 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -216.088229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.088229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.088229 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -68.115 Base-Backbone interact. energy: -0.831 local terms energy: -74.261759 where: bonds (distance) C4'-P energy: -8.647 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.890 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -207.570098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.570098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.570098 (E_RNA) where: Base-Base interactions energy: -118.233 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.016 local terms energy: -89.321588 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -209.193586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.193586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.193586 (E_RNA) where: Base-Base interactions energy: -129.231 where: short stacking energy: -64.508 Base-Backbone interact. energy: -1.192 local terms energy: -78.770665 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -223.190266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.190266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.190266 (E_RNA) where: Base-Base interactions energy: -147.414 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.725 local terms energy: -75.051646 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -96.377134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.377134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.377134 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -24.521 Base-Backbone interact. energy: -0.329 local terms energy: -57.730841 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -314.318773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.318773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.318773 (E_RNA) where: Base-Base interactions energy: -223.582 where: short stacking energy: -93.847 Base-Backbone interact. energy: -0.924 local terms energy: -89.812600 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -26.744 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -316.908230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.908230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.908230 (E_RNA) where: Base-Base interactions energy: -218.112 where: short stacking energy: -89.132 Base-Backbone interact. energy: -1.802 local terms energy: -96.994287 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -308.372399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.372399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.372399 (E_RNA) where: Base-Base interactions energy: -215.656 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.044 local terms energy: -92.672473 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -299.158104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.158104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.158104 (E_RNA) where: Base-Base interactions energy: -211.397 where: short stacking energy: -82.959 Base-Backbone interact. energy: -0.743 local terms energy: -87.018509 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -27.383 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -295.345800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.345800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.345800 (E_RNA) where: Base-Base interactions energy: -197.182 where: short stacking energy: -85.303 Base-Backbone interact. energy: -2.729 local terms energy: -95.435012 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -22.607 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -252.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.810460 (E_RNA) where: Base-Base interactions energy: -156.888 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.135 local terms energy: -95.787630 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -177.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.823613 (E_RNA) where: Base-Base interactions energy: -105.321 where: short stacking energy: -53.617 Base-Backbone interact. energy: -1.090 local terms energy: -71.412574 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -208.561804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.561804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.561804 (E_RNA) where: Base-Base interactions energy: -133.748 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.028 local terms energy: -74.785541 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -208.423035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.423035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.423035 (E_RNA) where: Base-Base interactions energy: -137.622 where: short stacking energy: -63.308 Base-Backbone interact. energy: -0.500 local terms energy: -70.301408 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -98.332611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.332611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.332611 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -36.058 Base-Backbone interact. energy: -0.097 local terms energy: -55.570400 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -316.384492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.384492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.384492 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -90.490 Base-Backbone interact. energy: -1.018 local terms energy: -95.263732 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -299.070771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.070771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.070771 (E_RNA) where: Base-Base interactions energy: -199.247 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.759 local terms energy: -99.064485 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -297.692083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.692083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.692083 (E_RNA) where: Base-Base interactions energy: -209.009 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.802 local terms energy: -87.881300 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -298.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.993304 (E_RNA) where: Base-Base interactions energy: -214.136 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.599 local terms energy: -84.258924 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -10.249 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -286.101641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.101641 (E_RNA) where: Base-Base interactions energy: -196.825 where: short stacking energy: -77.152 Base-Backbone interact. energy: -1.897 local terms energy: -87.379386 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -229.861206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.861206 (E_RNA) where: Base-Base interactions energy: -151.163 where: short stacking energy: -73.096 Base-Backbone interact. energy: -0.180 local terms energy: -78.518522 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -15.731 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -244.150846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.150846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.150846 (E_RNA) where: Base-Base interactions energy: -167.917 where: short stacking energy: -75.443 Base-Backbone interact. energy: -0.197 local terms energy: -76.037550 where: bonds (distance) C4'-P energy: -8.225 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -190.616894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.616894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.616894 (E_RNA) where: Base-Base interactions energy: -109.359 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.734 local terms energy: -80.523293 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -13.587 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: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -183.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.607141 (E_RNA) where: Base-Base interactions energy: -113.715 where: short stacking energy: -57.389 Base-Backbone interact. energy: -0.011 local terms energy: -69.881306 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -90.645445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.645445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.645445 (E_RNA) where: Base-Base interactions energy: -29.051 where: short stacking energy: -29.747 Base-Backbone interact. energy: -0.288 local terms energy: -61.305864 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -9.873 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -316.662584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.662584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.662584 (E_RNA) where: Base-Base interactions energy: -218.163 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.619 local terms energy: -97.880703 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -308.132918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.132918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.132918 (E_RNA) where: Base-Base interactions energy: -213.134 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.611 local terms energy: -94.387896 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -26.160 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -301.850043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.850043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.850043 (E_RNA) where: Base-Base interactions energy: -204.939 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.642 local terms energy: -96.269986 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -302.631736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.631736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.631736 (E_RNA) where: Base-Base interactions energy: -212.485 where: short stacking energy: -79.612 Base-Backbone interact. energy: -1.804 local terms energy: -88.342118 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.567 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -283.215672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.215672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.215672 (E_RNA) where: Base-Base interactions energy: -199.912 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.396 local terms energy: -82.907314 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -234.090555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.090555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.090555 (E_RNA) where: Base-Base interactions energy: -148.808 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.106 local terms energy: -85.176199 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -13.612 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -251.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.463625 (E_RNA) where: Base-Base interactions energy: -168.758 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.006 local terms energy: -82.699529 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -181.898117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.898117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.898117 (E_RNA) where: Base-Base interactions energy: -110.979 where: short stacking energy: -52.399 Base-Backbone interact. energy: 0.847 local terms energy: -71.765584 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -225.323625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.323625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.323625 (E_RNA) where: Base-Base interactions energy: -142.979 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.639 local terms energy: -81.705063 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -97.616941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.616941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.616941 (E_RNA) where: Base-Base interactions energy: -40.468 where: short stacking energy: -24.282 Base-Backbone interact. energy: 1.350 local terms energy: -58.498299 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -5.183 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -319.615391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.615391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.615391 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -80.820 Base-Backbone interact. energy: -0.559 local terms energy: -104.695373 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -311.932442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.932442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.932442 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -88.079 Base-Backbone interact. energy: -1.223 local terms energy: -102.328615 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -300.158710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.158710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.158710 (E_RNA) where: Base-Base interactions energy: -202.644 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.402 local terms energy: -97.112323 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -293.760025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.760025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.760025 (E_RNA) where: Base-Base interactions energy: -201.612 where: short stacking energy: -95.666 Base-Backbone interact. energy: 0.797 local terms energy: -92.945248 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -25.135 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -245.845879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.845879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.845879 (E_RNA) where: Base-Base interactions energy: -165.046 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.577 local terms energy: -80.222916 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -20.298 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -273.984956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.984956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.984956 (E_RNA) where: Base-Base interactions energy: -188.230 where: short stacking energy: -68.886 Base-Backbone interact. energy: -1.052 local terms energy: -84.702458 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -231.644486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.644486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.644486 (E_RNA) where: Base-Base interactions energy: -143.481 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.315 local terms energy: -87.848708 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -19.056 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -179.056867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.056867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.056867 (E_RNA) where: Base-Base interactions energy: -110.826 where: short stacking energy: -52.729 Base-Backbone interact. energy: 0.370 local terms energy: -68.601046 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -222.377779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.377779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.377779 (E_RNA) where: Base-Base interactions energy: -139.164 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.130 local terms energy: -83.083684 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -105.149726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.149726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.149726 (E_RNA) where: Base-Base interactions energy: -55.382 where: short stacking energy: -36.668 Base-Backbone interact. energy: 4.177 local terms energy: -53.944112 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: 1.760 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -317.763064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.763064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.763064 (E_RNA) where: Base-Base interactions energy: -224.013 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.484 local terms energy: -93.266503 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -15.412 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -318.141177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.141177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.141177 (E_RNA) where: Base-Base interactions energy: -217.373 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.264 local terms energy: -100.504273 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -312.169781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.169781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.169781 (E_RNA) where: Base-Base interactions energy: -217.171 where: short stacking energy: -96.193 Base-Backbone interact. energy: -0.005 local terms energy: -94.993728 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -283.859967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.859967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.859967 (E_RNA) where: Base-Base interactions energy: -194.226 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.552 local terms energy: -89.081494 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -242.349919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.349919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.349919 (E_RNA) where: Base-Base interactions energy: -146.737 where: short stacking energy: -77.112 Base-Backbone interact. energy: -0.023 local terms energy: -95.590088 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -24.333 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -266.141463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.141463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.141463 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.146 local terms energy: -80.584753 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -226.096066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.096066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.096066 (E_RNA) where: Base-Base interactions energy: -149.820 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.757 local terms energy: -75.519186 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -182.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.795344 (E_RNA) where: Base-Base interactions energy: -110.489 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.203 local terms energy: -72.102609 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -175.282214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.282214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.282214 (E_RNA) where: Base-Base interactions energy: -108.123 where: short stacking energy: -50.081 Base-Backbone interact. energy: -0.200 local terms energy: -66.959489 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -105.555644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.555644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.555644 (E_RNA) where: Base-Base interactions energy: -41.854 where: short stacking energy: -19.385 Base-Backbone interact. energy: -0.440 local terms energy: -63.261613 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -314.500829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.500829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.500829 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.543 local terms energy: -96.307751 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -312.655365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.655365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.655365 (E_RNA) where: Base-Base interactions energy: -213.816 where: short stacking energy: -84.703 Base-Backbone interact. energy: -1.405 local terms energy: -97.433793 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -24.512 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -312.376766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.376766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.376766 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -94.608 Base-Backbone interact. energy: -0.794 local terms energy: -104.264788 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -299.901079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.901079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.901079 (E_RNA) where: Base-Base interactions energy: -203.112 where: short stacking energy: -78.322 Base-Backbone interact. energy: -1.512 local terms energy: -95.277581 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -14.922 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -288.858047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.858047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.858047 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -75.954 Base-Backbone interact. energy: -1.397 local terms energy: -93.011608 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -245.595207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.595207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595207 (E_RNA) where: Base-Base interactions energy: -161.017 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.098 local terms energy: -84.480275 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -228.883295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.883295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.883295 (E_RNA) where: Base-Base interactions energy: -161.866 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.043 local terms energy: -66.974146 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -14.973 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -181.311652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.311652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.311652 (E_RNA) where: Base-Base interactions energy: -106.377 where: short stacking energy: -53.536 Base-Backbone interact. energy: -0.490 local terms energy: -74.444744 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -14.883 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -110.647799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.647799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.647799 (E_RNA) where: Base-Base interactions energy: -53.482 where: short stacking energy: -36.870 Base-Backbone interact. energy: 1.521 local terms energy: -58.686239 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -8.583 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -164.168772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.168772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.168772 (E_RNA) where: Base-Base interactions energy: -100.431 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.063 local terms energy: -63.674056 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -6.346 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -313.174816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.174816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.174816 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -82.770 Base-Backbone interact. energy: -0.830 local terms energy: -102.638443 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -307.943179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.943179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.943179 (E_RNA) where: Base-Base interactions energy: -204.416 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.491 local terms energy: -103.036405 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -307.295935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.295935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.295935 (E_RNA) where: Base-Base interactions energy: -210.059 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.970 local terms energy: -96.266651 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -292.429656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.429656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.429656 (E_RNA) where: Base-Base interactions energy: -212.834 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.002 local terms energy: -79.594050 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -283.592180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.592180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.592180 (E_RNA) where: Base-Base interactions energy: -188.951 where: short stacking energy: -80.612 Base-Backbone interact. energy: -0.010 local terms energy: -94.630834 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -236.170791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.170791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.170791 (E_RNA) where: Base-Base interactions energy: -152.713 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.786 local terms energy: -82.672475 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -208.613077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.613077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.613077 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.135 local terms energy: -76.388641 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -213.284668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.284668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.284668 (E_RNA) where: Base-Base interactions energy: -138.869 where: short stacking energy: -65.261 Base-Backbone interact. energy: -0.884 local terms energy: -73.530830 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -95.396107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.396107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.396107 (E_RNA) where: Base-Base interactions energy: -45.765 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.315 local terms energy: -49.316304 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: 2.519 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: 243 Temperature: 1.350000 Total energy: -172.633212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.633212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.633212 (E_RNA) where: Base-Base interactions energy: -117.074 where: short stacking energy: -56.491 Base-Backbone interact. energy: -0.062 local terms energy: -55.497030 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -306.784307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.784307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.784307 (E_RNA) where: Base-Base interactions energy: -208.125 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.623 local terms energy: -98.036604 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -313.729133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.729133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.729133 (E_RNA) where: Base-Base interactions energy: -217.601 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.361 local terms energy: -95.766687 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -294.358160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.358160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.358160 (E_RNA) where: Base-Base interactions energy: -200.825 where: short stacking energy: -89.346 Base-Backbone interact. energy: -0.010 local terms energy: -93.523218 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -300.393342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.393342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.393342 (E_RNA) where: Base-Base interactions energy: -203.723 where: short stacking energy: -84.560 Base-Backbone interact. energy: -1.489 local terms energy: -95.181414 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -27.532 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -277.335192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.335192 (E_RNA) where: Base-Base interactions energy: -189.846 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.306 local terms energy: -87.183762 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -225.896321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.896321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.896321 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -74.100 Base-Backbone interact. energy: -0.003 local terms energy: -83.904136 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -239.015743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.015743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.015743 (E_RNA) where: Base-Base interactions energy: -158.223 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.001 local terms energy: -80.791542 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -206.252993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.252993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.252993 (E_RNA) where: Base-Base interactions energy: -137.982 where: short stacking energy: -57.941 Base-Backbone interact. energy: -0.495 local terms energy: -67.775915 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -14.624 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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -194.047344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.047344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.047344 (E_RNA) where: Base-Base interactions energy: -119.695 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.003 local terms energy: -74.349670 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -15.510 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: 244 Temperature: 1.350000 Total energy: -95.932207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.932207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.932207 (E_RNA) where: Base-Base interactions energy: -30.379 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.089 local terms energy: -65.463525 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -307.616382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.616382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.616382 (E_RNA) where: Base-Base interactions energy: -206.717 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.572 local terms energy: -100.327320 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -24.295 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -313.736534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.736534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.736534 (E_RNA) where: Base-Base interactions energy: -213.590 where: short stacking energy: -87.794 Base-Backbone interact. energy: -0.023 local terms energy: -100.123223 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -307.842362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.842362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.842362 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -94.526 Base-Backbone interact. energy: -0.366 local terms energy: -97.020124 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -302.776570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.776570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.776570 (E_RNA) where: Base-Base interactions energy: -212.159 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.335 local terms energy: -90.282118 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -283.109784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.109784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.109784 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -83.957 Base-Backbone interact. energy: -0.091 local terms energy: -86.922642 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -222.956646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.956646 (E_RNA) where: Base-Base interactions energy: -139.168 where: short stacking energy: -63.427 Base-Backbone interact. energy: 0.267 local terms energy: -84.055693 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -227.522216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.522216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.522216 (E_RNA) where: Base-Base interactions energy: -138.699 where: short stacking energy: -71.849 Base-Backbone interact. energy: -0.024 local terms energy: -88.799253 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -196.969592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.969592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.969592 (E_RNA) where: Base-Base interactions energy: -114.910 where: short stacking energy: -64.067 Base-Backbone interact. energy: -1.111 local terms energy: -80.948888 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -186.103044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.103044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103044 (E_RNA) where: Base-Base interactions energy: -105.957 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.293 local terms energy: -79.852906 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -98.075530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.075530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.075530 (E_RNA) where: Base-Base interactions energy: -37.187 where: short stacking energy: -36.600 Base-Backbone interact. energy: -0.036 local terms energy: -60.852827 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -317.905598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.905598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.905598 (E_RNA) where: Base-Base interactions energy: -215.920 where: short stacking energy: -90.564 Base-Backbone interact. energy: -1.431 local terms energy: -100.555220 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -309.459455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.459455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.459455 (E_RNA) where: Base-Base interactions energy: -211.450 where: short stacking energy: -89.264 Base-Backbone interact. energy: -1.643 local terms energy: -96.366714 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -302.150581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.150581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.150581 (E_RNA) where: Base-Base interactions energy: -213.937 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.100 local terms energy: -88.113826 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -26.154 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -295.560986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.560986 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.350 local terms energy: -89.798121 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -286.200553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.200553 (E_RNA) where: Base-Base interactions energy: -198.878 where: short stacking energy: -78.983 Base-Backbone interact. energy: 0.133 local terms energy: -87.455479 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -229.282921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.282921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.282921 (E_RNA) where: Base-Base interactions energy: -145.377 where: short stacking energy: -77.911 Base-Backbone interact. energy: -0.048 local terms energy: -83.858111 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -199.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.162337 (E_RNA) where: Base-Base interactions energy: -119.635 where: short stacking energy: -63.653 Base-Backbone interact. energy: -0.155 local terms energy: -79.372265 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -166.813948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.813948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.813948 (E_RNA) where: Base-Base interactions energy: -95.231 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.301 local terms energy: -71.282070 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -161.114391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.114391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.114391 (E_RNA) where: Base-Base interactions energy: -89.905 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.887 local terms energy: -70.322459 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -81.639349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.639349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.639349 (E_RNA) where: Base-Base interactions energy: -28.539 where: short stacking energy: -18.735 Base-Backbone interact. energy: 0.317 local terms energy: -53.417804 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -318.589356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.589356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.589356 (E_RNA) where: Base-Base interactions energy: -217.611 where: short stacking energy: -95.311 Base-Backbone interact. energy: -0.784 local terms energy: -100.193684 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -307.821389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.821389 (E_RNA) where: Base-Base interactions energy: -216.358 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.088 local terms energy: -91.375594 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -28.166 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -304.099295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.099295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.099295 (E_RNA) where: Base-Base interactions energy: -214.322 where: short stacking energy: -94.697 Base-Backbone interact. energy: -0.505 local terms energy: -89.273035 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -29.145 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: 247 Temperature: 1.050000 Total energy: -291.115361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.115361 (E_RNA) where: Base-Base interactions energy: -192.193 where: short stacking energy: -79.101 Base-Backbone interact. energy: -1.413 local terms energy: -97.509545 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.788 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -277.613944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.613944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.613944 (E_RNA) where: Base-Base interactions energy: -191.496 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.085 local terms energy: -86.032513 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -211.257080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.257080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.257080 (E_RNA) where: Base-Base interactions energy: -132.889 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.127 local terms energy: -78.241482 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -11.532 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: 247 Temperature: 1.200000 Total energy: -215.458896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458896 (E_RNA) where: Base-Base interactions energy: -135.022 where: short stacking energy: -66.280 Base-Backbone interact. energy: -0.068 local terms energy: -80.369032 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -15.825 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -185.976544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.976544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.976544 (E_RNA) where: Base-Base interactions energy: -105.023 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.023 local terms energy: -80.930134 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -121.042650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.042650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.042650 (E_RNA) where: Base-Base interactions energy: -65.062 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.309 local terms energy: -55.671406 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -4.374 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -92.337100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.337100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.337100 (E_RNA) where: Base-Base interactions energy: -23.887 where: short stacking energy: -23.556 Base-Backbone interact. energy: -0.231 local terms energy: -68.218717 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -316.622481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.622481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.622481 (E_RNA) where: Base-Base interactions energy: -213.102 where: short stacking energy: -87.760 Base-Backbone interact. energy: -1.335 local terms energy: -102.185809 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -313.144172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.144172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.144172 (E_RNA) where: Base-Base interactions energy: -219.427 where: short stacking energy: -89.135 Base-Backbone interact. energy: -1.231 local terms energy: -92.486272 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -314.302152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.302152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.302152 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -93.097 Base-Backbone interact. energy: -1.245 local terms energy: -100.013981 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -276.872733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.872733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.872733 (E_RNA) where: Base-Base interactions energy: -191.265 where: short stacking energy: -67.377 Base-Backbone interact. energy: -1.848 local terms energy: -83.759508 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -227.577364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.577364 (E_RNA) where: Base-Base interactions energy: -147.012 where: short stacking energy: -74.969 Base-Backbone interact. energy: -0.757 local terms energy: -79.808952 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -9.648 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -285.229343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.229343 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.708 local terms energy: -93.641801 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -210.240373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.240373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.240373 (E_RNA) where: Base-Base interactions energy: -138.991 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.085 local terms energy: -71.164284 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -14.922 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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -220.822624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.822624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822624 (E_RNA) where: Base-Base interactions energy: -136.415 where: short stacking energy: -74.644 Base-Backbone interact. energy: -0.017 local terms energy: -84.390427 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -10.731 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: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -98.798245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.798245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.798245 (E_RNA) where: Base-Base interactions energy: -32.226 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.154 local terms energy: -66.417682 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -94.264172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264172 (E_RNA) where: Base-Base interactions energy: -37.170 where: short stacking energy: -26.713 Base-Backbone interact. energy: -0.130 local terms energy: -56.964344 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -311.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.374934 (E_RNA) where: Base-Base interactions energy: -212.638 where: short stacking energy: -91.041 Base-Backbone interact. energy: -0.038 local terms energy: -98.698880 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -14.066 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -306.687469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687469 (E_RNA) where: Base-Base interactions energy: -205.936 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.067 local terms energy: -100.684961 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -309.198999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.198999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.198999 (E_RNA) where: Base-Base interactions energy: -214.583 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.970 local terms energy: -93.645935 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -27.968 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -300.907126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.907126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.907126 (E_RNA) where: Base-Base interactions energy: -206.043 where: short stacking energy: -89.314 Base-Backbone interact. energy: -0.041 local terms energy: -94.822943 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -26.581 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -238.098690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.098690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.098690 (E_RNA) where: Base-Base interactions energy: -158.782 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.896 local terms energy: -78.420900 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -278.680872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.680872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.680872 (E_RNA) where: Base-Base interactions energy: -190.702 where: short stacking energy: -77.543 Base-Backbone interact. energy: -0.634 local terms energy: -87.344949 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -233.375956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.375956 (E_RNA) where: Base-Base interactions energy: -152.506 where: short stacking energy: -67.152 Base-Backbone interact. energy: -1.225 local terms energy: -79.645190 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -19.056 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -219.627020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.627020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.627020 (E_RNA) where: Base-Base interactions energy: -142.073 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.036 local terms energy: -77.518108 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -17.341 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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -97.404695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.404695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.404695 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -34.881 Base-Backbone interact. energy: -0.217 local terms energy: -62.846268 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -96.689511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.689511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.689511 (E_RNA) where: Base-Base interactions energy: -46.805 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.063 local terms energy: -49.821516 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: 1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -319.467818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.467818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.467818 (E_RNA) where: Base-Base interactions energy: -216.476 where: short stacking energy: -93.980 Base-Backbone interact. energy: -0.221 local terms energy: -102.770970 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -313.864912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.864912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.864912 (E_RNA) where: Base-Base interactions energy: -214.266 where: short stacking energy: -93.457 Base-Backbone interact. energy: -0.739 local terms energy: -98.859841 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -27.797 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: 250 Temperature: 1.000000 Total energy: -308.449975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.449975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.449975 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.536 local terms energy: -98.301870 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -303.044777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.044777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.044777 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -91.792 Base-Backbone interact. energy: -1.391 local terms energy: -106.973819 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.243 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -285.006975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.006975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.006975 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -86.576 Base-Backbone interact. energy: -0.077 local terms energy: -76.542458 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -215.761201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.761201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.761201 (E_RNA) where: Base-Base interactions energy: -133.883 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.187 local terms energy: -81.690829 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -204.640526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.640526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.640526 (E_RNA) where: Base-Base interactions energy: -120.113 where: short stacking energy: -54.873 Base-Backbone interact. energy: 0.084 local terms energy: -84.611421 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -206.011685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.011685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.011685 (E_RNA) where: Base-Base interactions energy: -148.798 where: short stacking energy: -73.055 Base-Backbone interact. energy: -1.058 local terms energy: -56.156135 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -5.347 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -14.927 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -97.400617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.400617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.400617 (E_RNA) where: Base-Base interactions energy: -40.788 where: short stacking energy: -40.788 Base-Backbone interact. energy: -0.844 local terms energy: -55.768684 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -89.616641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.616641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.616641 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -16.019 Base-Backbone interact. energy: -0.222 local terms energy: -44.414621 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -11.218 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -315.763960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.763960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.763960 (E_RNA) where: Base-Base interactions energy: -210.076 where: short stacking energy: -82.698 Base-Backbone interact. energy: -1.562 local terms energy: -104.126002 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -305.439246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.439246 (E_RNA) where: Base-Base interactions energy: -211.116 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.616 local terms energy: -93.706631 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -24.246 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -303.292166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.292166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.292166 (E_RNA) where: Base-Base interactions energy: -214.997 where: short stacking energy: -86.044 Base-Backbone interact. energy: -0.006 local terms energy: -88.288866 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -24.905 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -294.213978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.213978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.213978 (E_RNA) where: Base-Base interactions energy: -199.742 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.166 local terms energy: -94.306177 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -277.098140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.098140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.098140 (E_RNA) where: Base-Base interactions energy: -188.787 where: short stacking energy: -78.386 Base-Backbone interact. energy: -0.557 local terms energy: -87.753559 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -235.913718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.913718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.913718 (E_RNA) where: Base-Base interactions energy: -149.194 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.057 local terms energy: -86.662888 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -232.805360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.805360 (E_RNA) where: Base-Base interactions energy: -152.619 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.074 local terms energy: -80.112747 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -200.275971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.275971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.275971 (E_RNA) where: Base-Base interactions energy: -125.940 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.245 local terms energy: -74.091402 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -101.935159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.935159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.935159 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.166 local terms energy: -54.851523 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -94.642116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.642116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.642116 (E_RNA) where: Base-Base interactions energy: -38.863 where: short stacking energy: -32.509 Base-Backbone interact. energy: -0.161 local terms energy: -55.618119 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -316.493216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.493216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.493216 (E_RNA) where: Base-Base interactions energy: -216.750 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.014 local terms energy: -99.729694 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -29.550 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: 252 Temperature: 0.950000 Total energy: -318.313005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.313005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.313005 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.375 local terms energy: -99.704877 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -291.478419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.478419 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -78.282 Base-Backbone interact. energy: -1.306 local terms energy: -88.266699 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -301.477295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.477295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.477295 (E_RNA) where: Base-Base interactions energy: -205.097 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.256 local terms energy: -96.123843 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -25.353 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -255.465676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.465676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.465676 (E_RNA) where: Base-Base interactions energy: -163.969 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.010 local terms energy: -91.486744 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -266.382585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.382585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.382585 (E_RNA) where: Base-Base interactions energy: -180.378 where: short stacking energy: -68.331 Base-Backbone interact. energy: -1.599 local terms energy: -84.406229 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -215.195115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.195115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.195115 (E_RNA) where: Base-Base interactions energy: -139.775 where: short stacking energy: -66.361 Base-Backbone interact. energy: -0.234 local terms energy: -75.186042 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -15.490 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -210.423283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.423283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.423283 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.825 local terms energy: -76.769466 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -109.604239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.604239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.604239 (E_RNA) where: Base-Base interactions energy: -40.641 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.388 local terms energy: -68.575432 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -108.835844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835844 (E_RNA) where: Base-Base interactions energy: -51.774 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.838 local terms energy: -56.224606 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -316.588255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.588255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.588255 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.145 local terms energy: -100.438057 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -294.872180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.872180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.872180 (E_RNA) where: Base-Base interactions energy: -199.592 where: short stacking energy: -83.792 Base-Backbone interact. energy: -0.094 local terms energy: -95.185588 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.762 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: 253 Temperature: 1.000000 Total energy: -300.596748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.596748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.596748 (E_RNA) where: Base-Base interactions energy: -210.585 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.040 local terms energy: -89.972332 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -26.144 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -285.597700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.597700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597700 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -87.600 Base-Backbone interact. energy: -0.161 local terms energy: -93.810270 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -245.094355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.094355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.094355 (E_RNA) where: Base-Base interactions energy: -160.939 where: short stacking energy: -81.883 Base-Backbone interact. energy: -1.050 local terms energy: -83.104927 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -276.694324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.694324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.694324 (E_RNA) where: Base-Base interactions energy: -179.555 where: short stacking energy: -68.367 Base-Backbone interact. energy: -0.426 local terms energy: -96.713742 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -209.382388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.382388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.382388 (E_RNA) where: Base-Base interactions energy: -128.517 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.089 local terms energy: -80.775970 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -214.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.776483 (E_RNA) where: Base-Base interactions energy: -131.151 where: short stacking energy: -58.597 Base-Backbone interact. energy: 0.126 local terms energy: -83.751143 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -91.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.810772 (E_RNA) where: Base-Base interactions energy: -27.253 where: short stacking energy: -27.453 Base-Backbone interact. energy: -0.287 local terms energy: -64.270707 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -2.546 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -107.119969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.119969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.119969 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.112 local terms energy: -67.173270 where: bonds (distance) C4'-P energy: -7.612 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -314.698676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.698676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.698676 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -90.078 Base-Backbone interact. energy: -1.103 local terms energy: -103.132270 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -303.889148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.889148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.889148 (E_RNA) where: Base-Base interactions energy: -195.502 where: short stacking energy: -82.182 Base-Backbone interact. energy: -1.034 local terms energy: -107.352677 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -316.666630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.666630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.666630 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -87.066 Base-Backbone interact. energy: -1.349 local terms energy: -99.994177 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -297.682136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.682136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.682136 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.328 local terms energy: -94.493767 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -26.135 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: 254 Temperature: 1.100000 Total energy: -280.186899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.186899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.186899 (E_RNA) where: Base-Base interactions energy: -188.532 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.595 local terms energy: -91.059320 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -243.739524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.739524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.739524 (E_RNA) where: Base-Base interactions energy: -153.270 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.113 local terms energy: -90.356788 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -224.243573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.243573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.243573 (E_RNA) where: Base-Base interactions energy: -141.735 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.090 local terms energy: -82.418651 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -193.831862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.831862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.831862 (E_RNA) where: Base-Base interactions energy: -122.286 where: short stacking energy: -49.430 Base-Backbone interact. energy: -0.392 local terms energy: -71.153772 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -141.685717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.685717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.685717 (E_RNA) where: Base-Base interactions energy: -85.448 where: short stacking energy: -34.664 Base-Backbone interact. energy: -0.159 local terms energy: -56.078179 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -100.384715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.384715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.384715 (E_RNA) where: Base-Base interactions energy: -34.777 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.485 local terms energy: -65.122897 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -7.562 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -316.253887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.253887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.253887 (E_RNA) where: Base-Base interactions energy: -217.611 where: short stacking energy: -93.152 Base-Backbone interact. energy: -0.262 local terms energy: -98.381556 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -305.489592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.489592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.489592 (E_RNA) where: Base-Base interactions energy: -212.106 where: short stacking energy: -92.030 Base-Backbone interact. energy: -1.194 local terms energy: -92.189718 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -290.599174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.599174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.599174 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.099 local terms energy: -98.545335 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -286.023318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.023318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.023318 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.757 local terms energy: -92.196888 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -285.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.135280 (E_RNA) where: Base-Base interactions energy: -194.034 where: short stacking energy: -86.276 Base-Backbone interact. energy: 0.095 local terms energy: -91.196534 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -241.157258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.157258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.157258 (E_RNA) where: Base-Base interactions energy: -149.547 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.106 local terms energy: -91.503847 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -238.197981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.197981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197981 (E_RNA) where: Base-Base interactions energy: -153.888 where: short stacking energy: -70.032 Base-Backbone interact. energy: -0.029 local terms energy: -84.281198 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -16.337 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: 255 Temperature: 1.250000 Total energy: -186.184461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.184461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.184461 (E_RNA) where: Base-Base interactions energy: -112.730 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.167 local terms energy: -73.287755 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -13.573 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -147.094084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.094084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.094084 (E_RNA) where: Base-Base interactions energy: -93.751 where: short stacking energy: -40.806 Base-Backbone interact. energy: -1.059 local terms energy: -52.283596 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -5.269 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -89.372925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.372925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.372925 (E_RNA) where: Base-Base interactions energy: -27.949 where: short stacking energy: -16.366 Base-Backbone interact. energy: -0.461 local terms energy: -60.962486 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -11.196 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -320.487778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.487778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.487778 (E_RNA) where: Base-Base interactions energy: -218.860 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.018 local terms energy: -101.609310 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -305.080197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.080197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.080197 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.302 local terms energy: -95.125328 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -298.855599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.855599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.855599 (E_RNA) where: Base-Base interactions energy: -204.559 where: short stacking energy: -89.141 Base-Backbone interact. energy: -1.493 local terms energy: -92.804435 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -295.066818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.066818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.066818 (E_RNA) where: Base-Base interactions energy: -202.049 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.713 local terms energy: -92.304835 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -23.322 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: 256 Temperature: 1.100000 Total energy: -290.406172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.406172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.406172 (E_RNA) where: Base-Base interactions energy: -199.090 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.010 local terms energy: -91.306342 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -239.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.093268 (E_RNA) where: Base-Base interactions energy: -151.977 where: short stacking energy: -75.853 Base-Backbone interact. energy: -0.013 local terms energy: -87.103776 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -18.803 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -218.623064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623064 (E_RNA) where: Base-Base interactions energy: -147.542 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.267 local terms energy: -70.814532 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -17.593 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -183.734507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.734507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.734507 (E_RNA) where: Base-Base interactions energy: -106.431 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.032 local terms energy: -77.271083 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -16.391 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: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -184.256546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.256546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.256546 (E_RNA) where: Base-Base interactions energy: -114.308 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.048 local terms energy: -69.900148 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -96.512963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.512963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.512963 (E_RNA) where: Base-Base interactions energy: -33.064 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.618 local terms energy: -62.831699 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -318.150136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.150136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.150136 (E_RNA) where: Base-Base interactions energy: -220.578 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.985 local terms energy: -96.586629 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -301.155267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.155267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155267 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.506 local terms energy: -94.027861 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -307.690327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.690327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.690327 (E_RNA) where: Base-Base interactions energy: -212.824 where: short stacking energy: -87.441 Base-Backbone interact. energy: -0.258 local terms energy: -94.608031 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -282.907127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.907127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.907127 (E_RNA) where: Base-Base interactions energy: -195.995 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.037 local terms energy: -86.875608 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -283.504162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.504162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.504162 (E_RNA) where: Base-Base interactions energy: -184.224 where: short stacking energy: -76.976 Base-Backbone interact. energy: -1.441 local terms energy: -97.838733 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -245.600354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.600354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.600354 (E_RNA) where: Base-Base interactions energy: -157.781 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.657 local terms energy: -87.161957 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -210.178994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.178994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.178994 (E_RNA) where: Base-Base interactions energy: -136.486 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.399 local terms energy: -73.293564 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -175.913686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.913686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.913686 (E_RNA) where: Base-Base interactions energy: -103.594 where: short stacking energy: -45.450 Base-Backbone interact. energy: -0.454 local terms energy: -71.866036 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -168.820054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.820054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.820054 (E_RNA) where: Base-Base interactions energy: -101.591 where: short stacking energy: -49.994 Base-Backbone interact. energy: -0.146 local terms energy: -67.083666 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -8.441 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -94.489612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.489612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.489612 (E_RNA) where: Base-Base interactions energy: -31.588 where: short stacking energy: -29.462 Base-Backbone interact. energy: 0.890 local terms energy: -63.791754 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -5.614 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -320.349433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.349433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.349433 (E_RNA) where: Base-Base interactions energy: -218.140 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.037 local terms energy: -102.172491 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.663 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -309.765543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.765543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.765543 (E_RNA) where: Base-Base interactions energy: -212.327 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.158 local terms energy: -97.280461 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -306.876609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876609 (E_RNA) where: Base-Base interactions energy: -211.695 where: short stacking energy: -86.048 Base-Backbone interact. energy: 0.874 local terms energy: -96.055383 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -27.446 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -294.857474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.857474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.857474 (E_RNA) where: Base-Base interactions energy: -201.027 where: short stacking energy: -87.041 Base-Backbone interact. energy: -1.298 local terms energy: -92.533320 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -24.050 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: 258 Temperature: 1.100000 Total energy: -277.609118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.609118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.609118 (E_RNA) where: Base-Base interactions energy: -189.533 where: short stacking energy: -73.943 Base-Backbone interact. energy: 0.024 local terms energy: -88.100586 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -13.162 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -235.300731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.300731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.300731 (E_RNA) where: Base-Base interactions energy: -157.316 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.021 local terms energy: -77.963079 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -196.016598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.016598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.016598 (E_RNA) where: Base-Base interactions energy: -124.002 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.416 local terms energy: -71.598636 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -12.142 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -163.936939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.936939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.936939 (E_RNA) where: Base-Base interactions energy: -98.754 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.209 local terms energy: -64.973860 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -98.898109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.898109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.898109 (E_RNA) where: Base-Base interactions energy: -32.471 where: short stacking energy: -32.471 Base-Backbone interact. energy: -0.206 local terms energy: -66.220737 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -103.718383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.718383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.718383 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.395 local terms energy: -69.039368 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -4.851 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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -313.971738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.971738 (E_RNA) where: Base-Base interactions energy: -216.808 where: short stacking energy: -84.812 Base-Backbone interact. energy: -0.598 local terms energy: -96.565480 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -314.750470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.750470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.750470 (E_RNA) where: Base-Base interactions energy: -217.016 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.659 local terms energy: -97.075680 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -303.636351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.636351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.636351 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -91.813 Base-Backbone interact. energy: -0.008 local terms energy: -90.801975 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -28.244 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -291.190348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.190348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.190348 (E_RNA) where: Base-Base interactions energy: -196.843 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.460 local terms energy: -93.887726 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -25.445 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -275.316076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.316076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.316076 (E_RNA) where: Base-Base interactions energy: -186.600 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.152 local terms energy: -88.563544 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -243.754612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.754612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.754612 (E_RNA) where: Base-Base interactions energy: -158.827 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.163 local terms energy: -84.764336 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -20.914 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -202.220946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.220946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.220946 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -64.051 Base-Backbone interact. energy: -0.044 local terms energy: -82.420290 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -172.765374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.765374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.765374 (E_RNA) where: Base-Base interactions energy: -102.444 where: short stacking energy: -51.702 Base-Backbone interact. energy: -0.751 local terms energy: -69.570294 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -92.339807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.339807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.339807 (E_RNA) where: Base-Base interactions energy: -45.973 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.054 local terms energy: -46.312123 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -7.413 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -94.861092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.861092 (E_RNA) where: Base-Base interactions energy: -35.808 where: short stacking energy: -34.362 Base-Backbone interact. energy: 2.070 local terms energy: -61.122557 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -314.522416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.522416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.522416 (E_RNA) where: Base-Base interactions energy: -214.044 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.099 local terms energy: -100.379293 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -23.987 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -313.699556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.699556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.699556 (E_RNA) where: Base-Base interactions energy: -206.933 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.395 local terms energy: -106.371623 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -291.464883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.464883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464883 (E_RNA) where: Base-Base interactions energy: -195.374 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.347 local terms energy: -95.743339 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -25.130 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: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -296.756422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.756422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.756422 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -81.896 Base-Backbone interact. energy: -0.095 local terms energy: -94.575670 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -303.662155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.662155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.662155 (E_RNA) where: Base-Base interactions energy: -204.968 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.623 local terms energy: -98.070937 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -237.720683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.720683 (E_RNA) where: Base-Base interactions energy: -151.023 where: short stacking energy: -78.328 Base-Backbone interact. energy: -0.066 local terms energy: -86.631718 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -186.129792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.129792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.129792 (E_RNA) where: Base-Base interactions energy: -113.167 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.085 local terms energy: -72.878202 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -182.915789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.915789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.915789 (E_RNA) where: Base-Base interactions energy: -108.586 where: short stacking energy: -49.089 Base-Backbone interact. energy: -0.802 local terms energy: -73.527903 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -99.775400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.775400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.775400 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.230 local terms energy: -62.609778 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -6.844 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: 260 Temperature: 1.350000 Total energy: -86.364884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.364884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.364884 (E_RNA) where: Base-Base interactions energy: -36.186 where: short stacking energy: -30.370 Base-Backbone interact. energy: -0.228 local terms energy: -49.950982 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -12.735 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: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -313.042230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.042230 (E_RNA) where: Base-Base interactions energy: -206.306 where: short stacking energy: -85.632 Base-Backbone interact. energy: -0.717 local terms energy: -106.018388 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -322.468073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468073 (E_RNA) where: Base-Base interactions energy: -221.178 where: short stacking energy: -89.362 Base-Backbone interact. energy: -1.315 local terms energy: -99.974719 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -322.559300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.559300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.559300 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.334 local terms energy: -105.408410 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -24.937 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -301.945287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.945287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.945287 (E_RNA) where: Base-Base interactions energy: -204.371 where: short stacking energy: -85.490 Base-Backbone interact. energy: -1.207 local terms energy: -96.367342 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -286.074706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.074706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.074706 (E_RNA) where: Base-Base interactions energy: -199.746 where: short stacking energy: -87.316 Base-Backbone interact. energy: -0.035 local terms energy: -86.293637 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -240.080191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.080191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.080191 (E_RNA) where: Base-Base interactions energy: -167.041 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.495 local terms energy: -72.544327 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -201.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.726103 (E_RNA) where: Base-Base interactions energy: -128.435 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.110 local terms energy: -73.180943 where: bonds (distance) C4'-P energy: -6.498 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -15.433 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -188.429555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429555 (E_RNA) where: Base-Base interactions energy: -110.451 where: short stacking energy: -52.964 Base-Backbone interact. energy: -1.004 local terms energy: -76.973953 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -98.550381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.550381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.550381 (E_RNA) where: Base-Base interactions energy: -35.810 where: short stacking energy: -35.810 Base-Backbone interact. energy: -0.149 local terms energy: -62.591592 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -13.408 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -87.662911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.662911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.662911 (E_RNA) where: Base-Base interactions energy: -42.980 where: short stacking energy: -29.096 Base-Backbone interact. energy: 1.208 local terms energy: -45.890393 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -327.855701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.855701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.855701 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.556 local terms energy: -92.341232 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -307.998193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.998193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.998193 (E_RNA) where: Base-Base interactions energy: -213.479 where: short stacking energy: -85.887 Base-Backbone interact. energy: -0.319 local terms energy: -94.200969 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -25.655 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: 262 Temperature: 1.000000 Total energy: -304.655692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.655692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.655692 (E_RNA) where: Base-Base interactions energy: -214.454 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.005 local terms energy: -90.197348 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -300.438310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.438310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.438310 (E_RNA) where: Base-Base interactions energy: -219.228 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.161 local terms energy: -81.049146 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -8.046 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: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -287.511576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.511576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.511576 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.365 local terms energy: -88.570097 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -223.338006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.338006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.338006 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -69.684 Base-Backbone interact. energy: 0.182 local terms energy: -77.697526 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -207.952340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.952340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.952340 (E_RNA) where: Base-Base interactions energy: -127.795 where: short stacking energy: -61.070 Base-Backbone interact. energy: -0.043 local terms energy: -80.114779 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -19.074 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -210.096564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.096564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.096564 (E_RNA) where: Base-Base interactions energy: -134.846 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.064 local terms energy: -75.187333 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -12.095 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -97.320176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.320176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.320176 (E_RNA) where: Base-Base interactions energy: -42.177 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.083 local terms energy: -55.060809 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.813 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -94.273518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.273518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.273518 (E_RNA) where: Base-Base interactions energy: -33.636 where: short stacking energy: -33.636 Base-Backbone interact. energy: 0.101 local terms energy: -60.739170 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -12.068 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -316.372300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.372300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.372300 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -86.957 Base-Backbone interact. energy: -1.302 local terms energy: -97.683157 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -310.108328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.108328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.108328 (E_RNA) where: Base-Base interactions energy: -212.222 where: short stacking energy: -89.719 Base-Backbone interact. energy: -0.020 local terms energy: -97.866003 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -27.752 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -294.357548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.357548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.357548 (E_RNA) where: Base-Base interactions energy: -200.954 where: short stacking energy: -86.655 Base-Backbone interact. energy: -0.015 local terms energy: -93.388732 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -292.380137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.380137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.380137 (E_RNA) where: Base-Base interactions energy: -203.095 where: short stacking energy: -75.961 Base-Backbone interact. energy: -0.039 local terms energy: -89.245801 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -283.126039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.126039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.126039 (E_RNA) where: Base-Base interactions energy: -186.241 where: short stacking energy: -89.317 Base-Backbone interact. energy: 0.331 local terms energy: -97.215493 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -218.164239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.164239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.164239 (E_RNA) where: Base-Base interactions energy: -136.798 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.227 local terms energy: -81.138470 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -215.048217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.048217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.048217 (E_RNA) where: Base-Base interactions energy: -138.331 where: short stacking energy: -66.326 Base-Backbone interact. energy: -0.143 local terms energy: -76.574438 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -233.502971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.502971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.502971 (E_RNA) where: Base-Base interactions energy: -150.946 where: short stacking energy: -74.843 Base-Backbone interact. energy: 0.240 local terms energy: -82.797268 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.201 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -95.859551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.859551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.859551 (E_RNA) where: Base-Base interactions energy: -30.954 where: short stacking energy: -28.226 Base-Backbone interact. energy: 0.151 local terms energy: -65.056898 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -11.603 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -89.014055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.014055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.014055 (E_RNA) where: Base-Base interactions energy: -32.869 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.196 local terms energy: -55.948910 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -4.224 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -321.923236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.923236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.923236 (E_RNA) where: Base-Base interactions energy: -215.604 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.779 local terms energy: -105.540670 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -305.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.994579 (E_RNA) where: Base-Base interactions energy: -210.489 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.702 local terms energy: -94.803856 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -298.748963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.748963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.748963 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.856 local terms energy: -95.791350 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -289.489879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.489879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.489879 (E_RNA) where: Base-Base interactions energy: -197.042 where: short stacking energy: -80.967 Base-Backbone interact. energy: -1.858 local terms energy: -90.589595 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -235.122901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.122901 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.163 local terms energy: -76.016647 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -18.226 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: 264 Temperature: 1.150000 Total energy: -253.073388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.073388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.073388 (E_RNA) where: Base-Base interactions energy: -170.397 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.126 local terms energy: -82.549749 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -223.034303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.034303 (E_RNA) where: Base-Base interactions energy: -139.581 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.417 local terms energy: -83.036220 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -227.893261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.893261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.893261 (E_RNA) where: Base-Base interactions energy: -148.547 where: short stacking energy: -78.363 Base-Backbone interact. energy: -1.276 local terms energy: -78.069687 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -101.338846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.338846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.338846 (E_RNA) where: Base-Base interactions energy: -46.909 where: short stacking energy: -20.023 Base-Backbone interact. energy: -0.198 local terms energy: -54.232059 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -110.167011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.167011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.167011 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.172 local terms energy: -68.468213 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -321.265118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.265118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.265118 (E_RNA) where: Base-Base interactions energy: -218.255 where: short stacking energy: -91.869 Base-Backbone interact. energy: -1.259 local terms energy: -101.751001 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -312.566139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.566139 (E_RNA) where: Base-Base interactions energy: -223.510 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.810 local terms energy: -88.245244 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -305.635048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.635048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.635048 (E_RNA) where: Base-Base interactions energy: -208.365 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.549 local terms energy: -96.720931 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -288.308519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.308519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.308519 (E_RNA) where: Base-Base interactions energy: -202.976 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.089 local terms energy: -85.242977 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -230.537371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.537371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.537371 (E_RNA) where: Base-Base interactions energy: -150.058 where: short stacking energy: -81.732 Base-Backbone interact. energy: 0.124 local terms energy: -80.603266 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.610 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -222.516867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.516867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.516867 (E_RNA) where: Base-Base interactions energy: -142.750 where: short stacking energy: -64.707 Base-Backbone interact. energy: -0.547 local terms energy: -79.219114 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -12.764 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -213.562364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.562364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.562364 (E_RNA) where: Base-Base interactions energy: -138.856 where: short stacking energy: -63.817 Base-Backbone interact. energy: -0.873 local terms energy: -73.833491 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -3.939 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -214.041042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.041042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041042 (E_RNA) where: Base-Base interactions energy: -137.874 where: short stacking energy: -60.981 Base-Backbone interact. energy: 1.141 local terms energy: -77.308191 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -100.017072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.017072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.017072 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -26.262 Base-Backbone interact. energy: -0.512 local terms energy: -71.039481 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -94.208095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.208095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.208095 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -31.740 Base-Backbone interact. energy: 0.132 local terms energy: -61.716655 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -309.067502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.067502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.067502 (E_RNA) where: Base-Base interactions energy: -216.132 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.601 local terms energy: -92.334500 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -300.973408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.973408 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -84.261 Base-Backbone interact. energy: -0.302 local terms energy: -93.656816 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -24.868 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: 266 Temperature: 1.000000 Total energy: -303.299757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.299757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.299757 (E_RNA) where: Base-Base interactions energy: -198.821 where: short stacking energy: -83.668 Base-Backbone interact. energy: -2.087 local terms energy: -102.391856 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -298.588718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.588718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.588718 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.051 local terms energy: -91.637426 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -235.380159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.380159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.380159 (E_RNA) where: Base-Base interactions energy: -148.813 where: short stacking energy: -75.366 Base-Backbone interact. energy: 0.051 local terms energy: -86.618809 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -226.346399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.346399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.346399 (E_RNA) where: Base-Base interactions energy: -160.072 where: short stacking energy: -73.341 Base-Backbone interact. energy: -0.362 local terms energy: -65.911884 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.009 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -202.000756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.000756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.000756 (E_RNA) where: Base-Base interactions energy: -132.667 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.539 local terms energy: -68.794121 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -201.427904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.427904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.427904 (E_RNA) where: Base-Base interactions energy: -137.668 where: short stacking energy: -58.524 Base-Backbone interact. energy: -0.017 local terms energy: -63.742798 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -100.994002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.994002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.994002 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -35.264 Base-Backbone interact. energy: 0.671 local terms energy: -63.235492 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -7.404 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -92.062539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.062539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.062539 (E_RNA) where: Base-Base interactions energy: -43.082 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.309 local terms energy: -48.672349 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -3.589 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -320.256462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.256462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.256462 (E_RNA) where: Base-Base interactions energy: -220.857 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.814 local terms energy: -98.585668 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -303.552053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552053 (E_RNA) where: Base-Base interactions energy: -208.157 where: short stacking energy: -87.434 Base-Backbone interact. energy: -2.191 local terms energy: -93.204024 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -296.504839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.504839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.504839 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -77.981 Base-Backbone interact. energy: -1.032 local terms energy: -94.359787 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -22.971 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -301.422399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.422399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.422399 (E_RNA) where: Base-Base interactions energy: -206.415 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.421 local terms energy: -94.585686 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -230.656545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.656545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.656545 (E_RNA) where: Base-Base interactions energy: -153.659 where: short stacking energy: -69.577 Base-Backbone interact. energy: -1.526 local terms energy: -75.470776 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -231.924501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.924501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.924501 (E_RNA) where: Base-Base interactions energy: -141.953 where: short stacking energy: -67.989 Base-Backbone interact. energy: 0.202 local terms energy: -90.174200 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -17.282 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -191.598348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.598348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.598348 (E_RNA) where: Base-Base interactions energy: -120.762 where: short stacking energy: -62.075 Base-Backbone interact. energy: 0.252 local terms energy: -71.088228 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -10.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -246.741754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.741754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.741754 (E_RNA) where: Base-Base interactions energy: -168.942 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.133 local terms energy: -77.666989 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -19.506 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -98.309243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.309243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.309243 (E_RNA) where: Base-Base interactions energy: -41.579 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.029 local terms energy: -56.701210 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -97.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.807986 (E_RNA) where: Base-Base interactions energy: -30.827 where: short stacking energy: -30.827 Base-Backbone interact. energy: -0.532 local terms energy: -66.449762 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -322.170004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170004 (E_RNA) where: Base-Base interactions energy: -220.958 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.774 local terms energy: -100.437827 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -307.760486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.760486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.760486 (E_RNA) where: Base-Base interactions energy: -214.554 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.605 local terms energy: -92.601915 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -304.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.967998 (E_RNA) where: Base-Base interactions energy: -205.111 where: short stacking energy: -88.295 Base-Backbone interact. energy: 0.093 local terms energy: -99.950137 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -297.271669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.271669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.271669 (E_RNA) where: Base-Base interactions energy: -202.204 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.756 local terms energy: -94.312085 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -248.601481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.601481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.601481 (E_RNA) where: Base-Base interactions energy: -167.539 where: short stacking energy: -84.099 Base-Backbone interact. energy: -0.455 local terms energy: -80.607393 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -231.389763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.389763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.389763 (E_RNA) where: Base-Base interactions energy: -144.596 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.576 local terms energy: -86.218115 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -14.610 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -251.447659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.447659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.447659 (E_RNA) where: Base-Base interactions energy: -175.357 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.038 local terms energy: -76.052199 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -210.997700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.997700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.997700 (E_RNA) where: Base-Base interactions energy: -124.879 where: short stacking energy: -60.834 Base-Backbone interact. energy: -1.498 local terms energy: -84.620524 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -112.012719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.012719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.012719 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.424 local terms energy: -71.383986 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -14.450 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: 268 Temperature: 1.350000 Total energy: -96.633662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.633662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.633662 (E_RNA) where: Base-Base interactions energy: -34.705 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.065 local terms energy: -61.863774 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -318.355051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.355051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.355051 (E_RNA) where: Base-Base interactions energy: -209.538 where: short stacking energy: -86.807 Base-Backbone interact. energy: -1.612 local terms energy: -107.205230 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -16.726 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -306.192755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.192755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.192755 (E_RNA) where: Base-Base interactions energy: -211.451 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.192 local terms energy: -94.549593 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -302.440300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.440300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.440300 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -93.290 Base-Backbone interact. energy: 0.222 local terms energy: -95.101433 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -28.026 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -307.540467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.540467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.540467 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.250 local terms energy: -99.177862 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -220.716790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.716790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.716790 (E_RNA) where: Base-Base interactions energy: -144.782 where: short stacking energy: -65.916 Base-Backbone interact. energy: -1.285 local terms energy: -74.649594 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -284.935155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.935155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.935155 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -79.639 Base-Backbone interact. energy: -0.266 local terms energy: -89.255698 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -21.979 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: 269 Temperature: 1.200000 Total energy: -221.082853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.082853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.082853 (E_RNA) where: Base-Base interactions energy: -147.514 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.418 local terms energy: -73.150466 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -191.608726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.608726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.608726 (E_RNA) where: Base-Base interactions energy: -128.673 where: short stacking energy: -51.696 Base-Backbone interact. energy: 1.355 local terms energy: -64.290378 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -15.451 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -112.554787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.554787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.554787 (E_RNA) where: Base-Base interactions energy: -54.883 where: short stacking energy: -34.508 Base-Backbone interact. energy: -0.178 local terms energy: -57.493627 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -7.553 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -115.162910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.162910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.162910 (E_RNA) where: Base-Base interactions energy: -57.738 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.401 local terms energy: -57.023946 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -320.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.166445 (E_RNA) where: Base-Base interactions energy: -223.239 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.127 local terms energy: -96.800612 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -26.649 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -317.745010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.745010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.745010 (E_RNA) where: Base-Base interactions energy: -222.459 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.556 local terms energy: -94.729751 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -302.132774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.132774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.132774 (E_RNA) where: Base-Base interactions energy: -211.532 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.100 local terms energy: -90.500443 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -311.018592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.018592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.018592 (E_RNA) where: Base-Base interactions energy: -218.200 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.021 local terms energy: -92.797602 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -26.248 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -278.679764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.679764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.679764 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -83.370 Base-Backbone interact. energy: -0.716 local terms energy: -90.951334 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -221.062871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.062871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.062871 (E_RNA) where: Base-Base interactions energy: -140.051 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.691 local terms energy: -80.320818 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -217.793580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.793580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.793580 (E_RNA) where: Base-Base interactions energy: -145.035 where: short stacking energy: -74.093 Base-Backbone interact. energy: -0.579 local terms energy: -72.179792 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -180.509756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.509756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.509756 (E_RNA) where: Base-Base interactions energy: -111.756 where: short stacking energy: -60.022 Base-Backbone interact. energy: 0.298 local terms energy: -69.051503 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -105.153798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.153798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.153798 (E_RNA) where: Base-Base interactions energy: -34.655 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.034 local terms energy: -70.465498 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -90.058209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.058209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.058209 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.221 local terms energy: -51.608780 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -6.244 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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -312.760156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.760156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.760156 (E_RNA) where: Base-Base interactions energy: -224.939 where: short stacking energy: -85.026 Base-Backbone interact. energy: -2.086 local terms energy: -85.734963 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -26.158 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -313.943871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.943871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943871 (E_RNA) where: Base-Base interactions energy: -222.248 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.380 local terms energy: -91.315937 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -26.190 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -301.272078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.272078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.272078 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -83.254 Base-Backbone interact. energy: -0.155 local terms energy: -94.801847 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.116 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: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -289.384567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.384567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.384567 (E_RNA) where: Base-Base interactions energy: -207.359 where: short stacking energy: -78.686 Base-Backbone interact. energy: 1.920 local terms energy: -83.945119 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -296.008868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.008868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.008868 (E_RNA) where: Base-Base interactions energy: -211.215 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.023 local terms energy: -84.770571 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -26.643 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -222.782991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.782991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.782991 (E_RNA) where: Base-Base interactions energy: -144.190 where: short stacking energy: -61.102 Base-Backbone interact. energy: -1.041 local terms energy: -77.552150 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -239.955596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.955596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.955596 (E_RNA) where: Base-Base interactions energy: -164.039 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.065 local terms energy: -75.851965 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -170.749949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.749949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.749949 (E_RNA) where: Base-Base interactions energy: -99.286 where: short stacking energy: -49.394 Base-Backbone interact. energy: -0.219 local terms energy: -71.245430 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -8.303 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -98.155727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.155727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155727 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.426 local terms energy: -53.973879 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -1.001 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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -87.913849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.913849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.913849 (E_RNA) where: Base-Base interactions energy: -51.052 where: short stacking energy: -34.109 Base-Backbone interact. energy: 0.997 local terms energy: -37.859442 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -7.056 flat angles C4'-P-C4' energy: -6.311 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -320.335234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.335234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.335234 (E_RNA) where: Base-Base interactions energy: -220.090 where: short stacking energy: -89.149 Base-Backbone interact. energy: -1.184 local terms energy: -99.060606 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -16.451 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: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -315.181274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.181274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.181274 (E_RNA) where: Base-Base interactions energy: -213.025 where: short stacking energy: -87.204 Base-Backbone interact. energy: -0.336 local terms energy: -101.819822 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -309.640902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.640902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.640902 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.261 local terms energy: -101.682932 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -301.606048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.606048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.606048 (E_RNA) where: Base-Base interactions energy: -211.829 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.836 local terms energy: -88.940350 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -287.249607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.249607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.249607 (E_RNA) where: Base-Base interactions energy: -187.775 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.040 local terms energy: -99.435078 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -225.908683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.908683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.908683 (E_RNA) where: Base-Base interactions energy: -144.779 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.181 local terms energy: -80.948768 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -185.805865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.805865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.805865 (E_RNA) where: Base-Base interactions energy: -115.839 where: short stacking energy: -49.815 Base-Backbone interact. energy: -1.125 local terms energy: -68.842127 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -229.572775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.572775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.572775 (E_RNA) where: Base-Base interactions energy: -150.197 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.171 local terms energy: -79.205347 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -92.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894066 (E_RNA) where: Base-Base interactions energy: -35.737 where: short stacking energy: -30.431 Base-Backbone interact. energy: -0.504 local terms energy: -56.652428 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -89.697642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.697642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.697642 (E_RNA) where: Base-Base interactions energy: -38.500 where: short stacking energy: -31.655 Base-Backbone interact. energy: 0.574 local terms energy: -51.772138 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -315.518626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.518626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.518626 (E_RNA) where: Base-Base interactions energy: -212.850 where: short stacking energy: -89.915 Base-Backbone interact. energy: -2.286 local terms energy: -100.383032 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -316.225902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.225902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.225902 (E_RNA) where: Base-Base interactions energy: -219.853 where: short stacking energy: -80.809 Base-Backbone interact. energy: -1.692 local terms energy: -94.680719 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -25.375 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -305.611234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.611234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.611234 (E_RNA) where: Base-Base interactions energy: -214.848 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.288 local terms energy: -90.476047 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -22.800 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -277.043767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.043767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.043767 (E_RNA) where: Base-Base interactions energy: -192.927 where: short stacking energy: -75.885 Base-Backbone interact. energy: 0.109 local terms energy: -84.225161 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -292.032255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.032255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.032255 (E_RNA) where: Base-Base interactions energy: -209.014 where: short stacking energy: -82.627 Base-Backbone interact. energy: -1.453 local terms energy: -81.564970 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -236.764915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.764915 (E_RNA) where: Base-Base interactions energy: -149.914 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.459 local terms energy: -86.391597 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -205.114455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.114455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.114455 (E_RNA) where: Base-Base interactions energy: -125.613 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.758 local terms energy: -78.743131 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -220.281403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.281403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.281403 (E_RNA) where: Base-Base interactions energy: -139.993 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.078 local terms energy: -80.210688 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -16.897 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -105.943166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.943166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.943166 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.298 local terms energy: -70.836210 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -10.972 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -81.847535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.847535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.847535 (E_RNA) where: Base-Base interactions energy: -29.758 where: short stacking energy: -25.078 Base-Backbone interact. energy: -0.214 local terms energy: -51.875686 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: 2.615 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -315.406326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.406326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.406326 (E_RNA) where: Base-Base interactions energy: -217.820 where: short stacking energy: -93.138 Base-Backbone interact. energy: -1.823 local terms energy: -95.763753 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -23.881 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -313.065575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.065575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.065575 (E_RNA) where: Base-Base interactions energy: -211.149 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.474 local terms energy: -101.442535 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -309.834840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.834840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.834840 (E_RNA) where: Base-Base interactions energy: -219.064 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.956 local terms energy: -89.815176 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -294.272471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.272471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.272471 (E_RNA) where: Base-Base interactions energy: -193.413 where: short stacking energy: -81.915 Base-Backbone interact. energy: -1.378 local terms energy: -99.481999 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -251.180723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.180723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.180723 (E_RNA) where: Base-Base interactions energy: -155.067 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.158 local terms energy: -95.955712 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -14.151 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -273.206605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.206605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.206605 (E_RNA) where: Base-Base interactions energy: -196.534 where: short stacking energy: -76.049 Base-Backbone interact. energy: 0.528 local terms energy: -77.200366 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -211.162465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.162465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.162465 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -74.778 Base-Backbone interact. energy: -0.452 local terms energy: -65.525904 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -221.187238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.187238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.187238 (E_RNA) where: Base-Base interactions energy: -148.769 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.142 local terms energy: -72.275698 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -19.839 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -95.997260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.997260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.997260 (E_RNA) where: Base-Base interactions energy: -34.573 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.158 local terms energy: -61.266166 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -12.457 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -90.476167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.476167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.476167 (E_RNA) where: Base-Base interactions energy: -30.127 where: short stacking energy: -23.365 Base-Backbone interact. energy: 0.199 local terms energy: -60.547529 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -319.296764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.296764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.296764 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -85.584 Base-Backbone interact. energy: -0.577 local terms energy: -93.129260 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -26.582 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -317.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.146616 (E_RNA) where: Base-Base interactions energy: -221.248 where: short stacking energy: -89.498 Base-Backbone interact. energy: -2.128 local terms energy: -93.770469 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -310.016613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.016613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.016613 (E_RNA) where: Base-Base interactions energy: -217.085 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.001 local terms energy: -92.930830 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -284.993775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.993775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.993775 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.299 local terms energy: -93.362803 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -246.441256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.441256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.441256 (E_RNA) where: Base-Base interactions energy: -160.453 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.085 local terms energy: -85.903049 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -286.492617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.492617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.492617 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.689 local terms energy: -85.522951 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -187.951361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.951361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.951361 (E_RNA) where: Base-Base interactions energy: -107.821 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.563 local terms energy: -79.567268 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -216.150041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.150041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.150041 (E_RNA) where: Base-Base interactions energy: -133.498 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.219 local terms energy: -82.432349 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -18.865 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -98.200091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.200091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.200091 (E_RNA) where: Base-Base interactions energy: -34.146 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.131 local terms energy: -63.923329 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -2.761 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -95.116227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.116227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.116227 (E_RNA) where: Base-Base interactions energy: -48.625 where: short stacking energy: -29.932 Base-Backbone interact. energy: 2.386 local terms energy: -48.877442 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -11.319 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -317.672944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.672944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672944 (E_RNA) where: Base-Base interactions energy: -220.796 where: short stacking energy: -92.179 Base-Backbone interact. energy: -0.647 local terms energy: -96.230254 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -27.824 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -304.686792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.686792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.686792 (E_RNA) where: Base-Base interactions energy: -213.805 where: short stacking energy: -86.795 Base-Backbone interact. energy: -1.020 local terms energy: -89.861205 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -24.204 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -310.667725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.667725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667725 (E_RNA) where: Base-Base interactions energy: -213.235 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.176 local terms energy: -97.257089 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -282.533835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.533835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.533835 (E_RNA) where: Base-Base interactions energy: -190.151 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.673 local terms energy: -91.709867 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -24.542 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: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -285.832062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.832062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.832062 (E_RNA) where: Base-Base interactions energy: -194.452 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.248 local terms energy: -91.132528 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -25.951 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -253.233764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.233764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.233764 (E_RNA) where: Base-Base interactions energy: -162.882 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.136 local terms energy: -90.215170 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -212.537759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.537759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.537759 (E_RNA) where: Base-Base interactions energy: -131.688 where: short stacking energy: -58.892 Base-Backbone interact. energy: -0.602 local terms energy: -80.247914 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -179.009119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.009119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.009119 (E_RNA) where: Base-Base interactions energy: -99.328 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.083 local terms energy: -79.598857 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -10.620 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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -98.563226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.563226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.563226 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.138 local terms energy: -60.624671 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -93.264271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.264271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.264271 (E_RNA) where: Base-Base interactions energy: -34.297 where: short stacking energy: -31.268 Base-Backbone interact. energy: 0.742 local terms energy: -59.709624 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 0.484 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: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -323.016901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.016901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.016901 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.952 local terms energy: -97.951312 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -27.287 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -307.082378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.082378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.082378 (E_RNA) where: Base-Base interactions energy: -211.472 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.658 local terms energy: -94.951862 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -300.200160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.200160 (E_RNA) where: Base-Base interactions energy: -204.722 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.004 local terms energy: -95.473492 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -27.491 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -298.558924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.558924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.558924 (E_RNA) where: Base-Base interactions energy: -220.136 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.611 local terms energy: -77.811701 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -242.272056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.272056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.272056 (E_RNA) where: Base-Base interactions energy: -160.464 where: short stacking energy: -63.679 Base-Backbone interact. energy: -1.274 local terms energy: -80.534187 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -16.875 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -232.380854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.380854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.380854 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -75.018 Base-Backbone interact. energy: -0.105 local terms energy: -76.910780 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -246.173449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.173449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.173449 (E_RNA) where: Base-Base interactions energy: -159.639 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.010 local terms energy: -86.524412 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -23.340 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -224.362224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.362224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.362224 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.011 local terms energy: -73.786005 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -18.254 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: 277 Temperature: 1.300000 Total energy: -116.533778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.533778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.533778 (E_RNA) where: Base-Base interactions energy: -56.490 where: short stacking energy: -28.563 Base-Backbone interact. energy: -0.687 local terms energy: -59.357539 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -102.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.570724 (E_RNA) where: Base-Base interactions energy: -46.892 where: short stacking energy: -33.418 Base-Backbone interact. energy: -0.364 local terms energy: -55.314247 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -319.958160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.958160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.958160 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.861 local terms energy: -93.467426 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -304.725517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.725517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.725517 (E_RNA) where: Base-Base interactions energy: -204.323 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.819 local terms energy: -99.583687 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -287.809985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.809985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.809985 (E_RNA) where: Base-Base interactions energy: -199.100 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.001 local terms energy: -88.708746 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -300.082965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.082965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.082965 (E_RNA) where: Base-Base interactions energy: -215.144 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.415 local terms energy: -84.523741 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -264.547058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.547058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.547058 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -66.828 Base-Backbone interact. energy: 0.294 local terms energy: -79.352429 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -233.798179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.798179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.798179 (E_RNA) where: Base-Base interactions energy: -153.536 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.040 local terms energy: -80.222612 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -17.790 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -240.496249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.496249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.496249 (E_RNA) where: Base-Base interactions energy: -162.678 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.873 local terms energy: -76.945782 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -20.118 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: 278 Temperature: 1.250000 Total energy: -215.248467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.248467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.248467 (E_RNA) where: Base-Base interactions energy: -137.594 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.121 local terms energy: -77.534021 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -14.292 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -108.241349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.241349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.241349 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -37.238 Base-Backbone interact. energy: 0.034 local terms energy: -61.257115 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -84.974519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.974519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.974519 (E_RNA) where: Base-Base interactions energy: -26.538 where: short stacking energy: -15.422 Base-Backbone interact. energy: -0.305 local terms energy: -58.132149 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -9.167 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -314.958798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.958798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.958798 (E_RNA) where: Base-Base interactions energy: -220.179 where: short stacking energy: -88.696 Base-Backbone interact. energy: -1.321 local terms energy: -93.458172 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -26.847 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: 279 Temperature: 0.950000 Total energy: -308.703398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.703398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.703398 (E_RNA) where: Base-Base interactions energy: -214.981 where: short stacking energy: -88.959 Base-Backbone interact. energy: -1.077 local terms energy: -92.645675 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -26.534 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -303.552981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552981 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.276 local terms energy: -97.527118 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -297.087596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.087596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.087596 (E_RNA) where: Base-Base interactions energy: -203.384 where: short stacking energy: -77.436 Base-Backbone interact. energy: -1.137 local terms energy: -92.565781 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -246.030944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.030944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.030944 (E_RNA) where: Base-Base interactions energy: -168.423 where: short stacking energy: -71.784 Base-Backbone interact. energy: -0.491 local terms energy: -77.117886 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -15.867 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -226.617055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.617055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.617055 (E_RNA) where: Base-Base interactions energy: -143.385 where: short stacking energy: -68.378 Base-Backbone interact. energy: 0.448 local terms energy: -83.680265 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -202.911194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.911194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.911194 (E_RNA) where: Base-Base interactions energy: -121.343 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.079 local terms energy: -81.488924 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -20.016 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -226.079257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.079257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.079257 (E_RNA) where: Base-Base interactions energy: -153.320 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.008 local terms energy: -72.751249 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -113.445343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.445343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.445343 (E_RNA) where: Base-Base interactions energy: -43.415 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.649 local terms energy: -69.380977 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -10.559 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -88.137901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.137901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.137901 (E_RNA) where: Base-Base interactions energy: -32.247 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.220 local terms energy: -55.671120 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -322.587401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.587401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.587401 (E_RNA) where: Base-Base interactions energy: -222.746 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.606 local terms energy: -99.235058 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -308.832008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.832008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.832008 (E_RNA) where: Base-Base interactions energy: -203.192 where: short stacking energy: -90.426 Base-Backbone interact. energy: -0.123 local terms energy: -105.517064 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -312.332602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.332602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.332602 (E_RNA) where: Base-Base interactions energy: -214.958 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.791 local terms energy: -96.584481 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -290.997598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.997598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.997598 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.649 local terms energy: -89.288220 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -265.462954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.462954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.462954 (E_RNA) where: Base-Base interactions energy: -162.759 where: short stacking energy: -79.643 Base-Backbone interact. energy: -0.014 local terms energy: -102.689808 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -22.917 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -247.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.275361 (E_RNA) where: Base-Base interactions energy: -169.801 where: short stacking energy: -81.212 Base-Backbone interact. energy: -0.098 local terms energy: -77.376414 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -223.418852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.418852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.418852 (E_RNA) where: Base-Base interactions energy: -148.658 where: short stacking energy: -74.921 Base-Backbone interact. energy: -0.103 local terms energy: -74.657829 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -182.374091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.374091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.374091 (E_RNA) where: Base-Base interactions energy: -116.081 where: short stacking energy: -61.837 Base-Backbone interact. energy: 0.226 local terms energy: -66.519058 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -10.672 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -94.745039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.745039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.745039 (E_RNA) where: Base-Base interactions energy: -34.077 where: short stacking energy: -26.679 Base-Backbone interact. energy: -0.141 local terms energy: -60.527201 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -7.559 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: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -104.462151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.462151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.462151 (E_RNA) where: Base-Base interactions energy: -42.123 where: short stacking energy: -27.111 Base-Backbone interact. energy: 0.464 local terms energy: -62.803264 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -6.876 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -313.419260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.419260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.419260 (E_RNA) where: Base-Base interactions energy: -216.168 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.142 local terms energy: -97.109187 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -304.805227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.805227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.805227 (E_RNA) where: Base-Base interactions energy: -210.768 where: short stacking energy: -88.680 Base-Backbone interact. energy: -1.262 local terms energy: -92.775149 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -294.249954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.249954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.249954 (E_RNA) where: Base-Base interactions energy: -209.763 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.764 local terms energy: -83.722630 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -23.132 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: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -247.935107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.935107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.935107 (E_RNA) where: Base-Base interactions energy: -167.953 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.418 local terms energy: -79.563679 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -21.131 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -284.354453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.354453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.354453 (E_RNA) where: Base-Base interactions energy: -187.824 where: short stacking energy: -79.703 Base-Backbone interact. energy: 0.100 local terms energy: -96.630100 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -238.660414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.660414 (E_RNA) where: Base-Base interactions energy: -156.626 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.012 local terms energy: -82.022908 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -21.338 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -241.911747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.911747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.911747 (E_RNA) where: Base-Base interactions energy: -153.458 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.332 local terms energy: -88.122080 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -184.040396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.040396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.040396 (E_RNA) where: Base-Base interactions energy: -109.695 where: short stacking energy: -52.206 Base-Backbone interact. energy: 1.043 local terms energy: -75.388349 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -14.360 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -90.643628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.643628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.643628 (E_RNA) where: Base-Base interactions energy: -26.178 where: short stacking energy: -24.745 Base-Backbone interact. energy: -0.660 local terms energy: -63.806010 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -15.909 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -83.471313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.471313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.471313 (E_RNA) where: Base-Base interactions energy: -33.697 where: short stacking energy: -31.433 Base-Backbone interact. energy: 0.746 local terms energy: -50.520455 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -321.396295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.396295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.396295 (E_RNA) where: Base-Base interactions energy: -220.052 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.757 local terms energy: -100.587192 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -319.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.652456 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -100.341 Base-Backbone interact. energy: -0.006 local terms energy: -95.949335 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -298.725546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.725546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.725546 (E_RNA) where: Base-Base interactions energy: -199.158 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.895 local terms energy: -98.673048 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -247.805972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.805972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.805972 (E_RNA) where: Base-Base interactions energy: -160.899 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.095 local terms energy: -86.811864 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -296.514175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.514175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.514175 (E_RNA) where: Base-Base interactions energy: -205.950 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.173 local terms energy: -90.391779 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -235.034044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.034044 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -67.570 Base-Backbone interact. energy: -0.112 local terms energy: -73.912753 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -14.705 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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -267.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.608934 (E_RNA) where: Base-Base interactions energy: -188.245 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.416 local terms energy: -78.947531 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -185.435970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.435970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.435970 (E_RNA) where: Base-Base interactions energy: -117.226 where: short stacking energy: -62.009 Base-Backbone interact. energy: 0.576 local terms energy: -68.785515 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -101.305629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.305629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.305629 (E_RNA) where: Base-Base interactions energy: -45.897 where: short stacking energy: -35.808 Base-Backbone interact. energy: -0.008 local terms energy: -55.400802 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -90.763151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.763151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.763151 (E_RNA) where: Base-Base interactions energy: -24.122 where: short stacking energy: -21.885 Base-Backbone interact. energy: -0.388 local terms energy: -66.253161 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -318.379464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.379464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.379464 (E_RNA) where: Base-Base interactions energy: -218.703 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.704 local terms energy: -98.971900 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -308.088884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.088884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.088884 (E_RNA) where: Base-Base interactions energy: -210.574 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.300 local terms energy: -97.214894 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -28.967 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -305.620573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.620573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.620573 (E_RNA) where: Base-Base interactions energy: -210.463 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.493 local terms energy: -94.664336 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -27.948 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -302.667354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.667354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.667354 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -92.250 Base-Backbone interact. energy: -0.018 local terms energy: -90.969942 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -255.138408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.138408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.138408 (E_RNA) where: Base-Base interactions energy: -167.134 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.439 local terms energy: -87.565033 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.478 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -284.526355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.526355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.526355 (E_RNA) where: Base-Base interactions energy: -200.444 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.565 local terms energy: -83.517759 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -219.294982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.294982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.294982 (E_RNA) where: Base-Base interactions energy: -140.539 where: short stacking energy: -70.714 Base-Backbone interact. energy: 0.661 local terms energy: -79.416918 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -175.984653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.984653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.984653 (E_RNA) where: Base-Base interactions energy: -110.833 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.250 local terms energy: -64.902248 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -9.110 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -90.528384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.528384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.528384 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -34.404 Base-Backbone interact. energy: -0.329 local terms energy: -54.084179 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -105.771804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.771804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.771804 (E_RNA) where: Base-Base interactions energy: -42.979 where: short stacking energy: -41.397 Base-Backbone interact. energy: 0.583 local terms energy: -63.375413 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -6.650 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -313.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.729001 (E_RNA) where: Base-Base interactions energy: -210.792 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.028 local terms energy: -102.909117 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -27.507 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -310.726981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.726981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.726981 (E_RNA) where: Base-Base interactions energy: -213.927 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.217 local terms energy: -96.582829 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -306.374818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.374818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.374818 (E_RNA) where: Base-Base interactions energy: -221.108 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.045 local terms energy: -85.222024 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -23.068 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -298.520154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.520154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.520154 (E_RNA) where: Base-Base interactions energy: -209.317 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.801 local terms energy: -88.402301 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -292.268381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.268381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.268381 (E_RNA) where: Base-Base interactions energy: -202.512 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.024 local terms energy: -89.732754 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -244.645928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.645928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.645928 (E_RNA) where: Base-Base interactions energy: -155.725 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.720 local terms energy: -88.201495 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -204.855636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.855636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.855636 (E_RNA) where: Base-Base interactions energy: -129.970 where: short stacking energy: -69.487 Base-Backbone interact. energy: -0.760 local terms energy: -74.126046 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.548 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -203.644168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.644168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.644168 (E_RNA) where: Base-Base interactions energy: -140.424 where: short stacking energy: -73.879 Base-Backbone interact. energy: -0.009 local terms energy: -63.211796 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -108.524633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.524633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524633 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -43.353 Base-Backbone interact. energy: -0.134 local terms energy: -65.037269 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -5.378 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -100.106591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.106591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.106591 (E_RNA) where: Base-Base interactions energy: -45.441 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.452 local terms energy: -54.214074 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -319.604606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.604606 (E_RNA) where: Base-Base interactions energy: -216.862 where: short stacking energy: -86.963 Base-Backbone interact. energy: -1.351 local terms energy: -101.392516 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -299.981242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.981242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.981242 (E_RNA) where: Base-Base interactions energy: -212.587 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.315 local terms energy: -87.079276 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -23.807 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -307.006941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.006941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.006941 (E_RNA) where: Base-Base interactions energy: -213.538 where: short stacking energy: -89.742 Base-Backbone interact. energy: -1.256 local terms energy: -92.213199 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -26.397 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: 285 Temperature: 1.050000 Total energy: -296.424145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.424145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.424145 (E_RNA) where: Base-Base interactions energy: -200.368 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.629 local terms energy: -95.427806 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -283.784613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.784613 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.635 local terms energy: -85.259782 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -252.741055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.741055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.741055 (E_RNA) where: Base-Base interactions energy: -158.996 where: short stacking energy: -79.215 Base-Backbone interact. energy: -0.044 local terms energy: -93.700908 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -223.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002248 (E_RNA) where: Base-Base interactions energy: -142.891 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.009 local terms energy: -80.101753 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -12.625 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -211.466497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.466497 (E_RNA) where: Base-Base interactions energy: -146.300 where: short stacking energy: -71.362 Base-Backbone interact. energy: -1.249 local terms energy: -63.917077 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -116.524859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.524859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.524859 (E_RNA) where: Base-Base interactions energy: -49.634 where: short stacking energy: -31.442 Base-Backbone interact. energy: -0.296 local terms energy: -66.595121 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -11.711 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -87.256697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.256697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.256697 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -16.913 Base-Backbone interact. energy: 1.339 local terms energy: -49.703076 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -306.973916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.973916 (E_RNA) where: Base-Base interactions energy: -209.522 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.618 local terms energy: -96.834059 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -311.269296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.269296 (E_RNA) where: Base-Base interactions energy: -215.589 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.304 local terms energy: -95.375323 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -312.968935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.968935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.968935 (E_RNA) where: Base-Base interactions energy: -212.582 where: short stacking energy: -79.452 Base-Backbone interact. energy: -0.426 local terms energy: -99.960666 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -24.908 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: 286 Temperature: 1.050000 Total energy: -288.837246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837246 (E_RNA) where: Base-Base interactions energy: -201.940 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.467 local terms energy: -86.430490 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -22.569 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: 286 Temperature: 1.100000 Total energy: -291.351970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.351970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.351970 (E_RNA) where: Base-Base interactions energy: -204.035 where: short stacking energy: -88.200 Base-Backbone interact. energy: -0.003 local terms energy: -87.314706 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -12.015 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -250.688392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.688392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.688392 (E_RNA) where: Base-Base interactions energy: -160.775 where: short stacking energy: -73.115 Base-Backbone interact. energy: -0.414 local terms energy: -89.499360 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -234.129826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.129826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.129826 (E_RNA) where: Base-Base interactions energy: -156.622 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.205 local terms energy: -77.303165 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -2.461 tors. eta vs tors. theta energy: -21.873 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -220.097736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.097736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.097736 (E_RNA) where: Base-Base interactions energy: -140.170 where: short stacking energy: -66.388 Base-Backbone interact. energy: -1.300 local terms energy: -78.627340 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -10.567 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -91.478670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.478670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.478670 (E_RNA) where: Base-Base interactions energy: -32.894 where: short stacking energy: -25.267 Base-Backbone interact. energy: -0.041 local terms energy: -58.544124 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -7.165 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -104.614443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.614443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.614443 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -36.367 Base-Backbone interact. energy: -0.913 local terms energy: -64.293580 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -317.451002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.451002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.451002 (E_RNA) where: Base-Base interactions energy: -226.868 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.119 local terms energy: -90.463457 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -312.436650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.436650 (E_RNA) where: Base-Base interactions energy: -220.856 where: short stacking energy: -91.838 Base-Backbone interact. energy: -0.764 local terms energy: -90.816524 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -296.225816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.225816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.225816 (E_RNA) where: Base-Base interactions energy: -201.632 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.167 local terms energy: -94.426715 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.859 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -288.590270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.590270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.590270 (E_RNA) where: Base-Base interactions energy: -192.021 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.296 local terms energy: -96.273810 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -285.035862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.035862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.035862 (E_RNA) where: Base-Base interactions energy: -195.955 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.142 local terms energy: -88.939251 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -231.498322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.498322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.498322 (E_RNA) where: Base-Base interactions energy: -148.560 where: short stacking energy: -71.810 Base-Backbone interact. energy: -0.241 local terms energy: -82.697338 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -231.763325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.763325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.763325 (E_RNA) where: Base-Base interactions energy: -150.693 where: short stacking energy: -69.554 Base-Backbone interact. energy: -0.161 local terms energy: -80.909274 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -221.926149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.926149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926149 (E_RNA) where: Base-Base interactions energy: -148.105 where: short stacking energy: -75.232 Base-Backbone interact. energy: -0.268 local terms energy: -73.552594 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -101.737997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.737997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.737997 (E_RNA) where: Base-Base interactions energy: -38.853 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.331 local terms energy: -62.553839 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -131.569881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.569881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.569881 (E_RNA) where: Base-Base interactions energy: -78.685 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.695 local terms energy: -52.189487 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: 5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -322.849346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.849346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.849346 (E_RNA) where: Base-Base interactions energy: -224.660 where: short stacking energy: -93.567 Base-Backbone interact. energy: -0.630 local terms energy: -97.559524 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -12.480 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -318.080138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.080138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.080138 (E_RNA) where: Base-Base interactions energy: -218.121 where: short stacking energy: -95.864 Base-Backbone interact. energy: -1.654 local terms energy: -98.305006 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -305.479940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.479940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.479940 (E_RNA) where: Base-Base interactions energy: -202.489 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.375 local terms energy: -102.615974 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -27.038 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -287.230026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.230026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.230026 (E_RNA) where: Base-Base interactions energy: -192.745 where: short stacking energy: -77.480 Base-Backbone interact. energy: -0.322 local terms energy: -94.162186 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -254.223001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.223001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.223001 (E_RNA) where: Base-Base interactions energy: -167.781 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.177 local terms energy: -86.265130 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -23.294 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: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -272.829600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.829600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.829600 (E_RNA) where: Base-Base interactions energy: -186.187 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.827 local terms energy: -85.815917 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -234.676233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.676233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.676233 (E_RNA) where: Base-Base interactions energy: -150.405 where: short stacking energy: -59.725 Base-Backbone interact. energy: -0.290 local terms energy: -83.981250 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -12.202 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -212.121089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121089 (E_RNA) where: Base-Base interactions energy: -137.017 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.459 local terms energy: -74.644686 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -125.689349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.689349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.689349 (E_RNA) where: Base-Base interactions energy: -63.768 where: short stacking energy: -40.900 Base-Backbone interact. energy: 1.350 local terms energy: -63.271432 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -95.978112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.978112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.978112 (E_RNA) where: Base-Base interactions energy: -42.546 where: short stacking energy: -22.542 Base-Backbone interact. energy: -0.540 local terms energy: -52.892420 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -9.475 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -319.980762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.980762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.980762 (E_RNA) where: Base-Base interactions energy: -216.898 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.787 local terms energy: -102.295254 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -311.451666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.451666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.451666 (E_RNA) where: Base-Base interactions energy: -212.864 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.847 local terms energy: -97.740628 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -298.505805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.505805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.505805 (E_RNA) where: Base-Base interactions energy: -204.827 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.532 local terms energy: -93.147067 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -25.333 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -257.623518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.623518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.623518 (E_RNA) where: Base-Base interactions energy: -167.735 where: short stacking energy: -70.714 Base-Backbone interact. energy: -1.391 local terms energy: -88.497568 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -254.316659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.316659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.316659 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.101 local terms energy: -89.688233 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -240.878255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.878255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.878255 (E_RNA) where: Base-Base interactions energy: -155.517 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.310 local terms energy: -85.051214 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -22.382 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: 289 Temperature: 1.200000 Total energy: -262.454638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.454638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.454638 (E_RNA) where: Base-Base interactions energy: -168.510 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.813 local terms energy: -93.132138 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -185.703623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.703623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.703623 (E_RNA) where: Base-Base interactions energy: -115.117 where: short stacking energy: -62.899 Base-Backbone interact. energy: -0.203 local terms energy: -70.383202 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -100.425390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.425390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.425390 (E_RNA) where: Base-Base interactions energy: -30.759 where: short stacking energy: -29.388 Base-Backbone interact. energy: -0.148 local terms energy: -69.518879 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -4.885 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: 289 Temperature: 1.350000 Total energy: -108.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.523019 (E_RNA) where: Base-Base interactions energy: -46.537 where: short stacking energy: -45.104 Base-Backbone interact. energy: -0.081 local terms energy: -61.904549 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -316.765757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.765757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.765757 (E_RNA) where: Base-Base interactions energy: -215.845 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.196 local terms energy: -100.725346 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -317.766188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.766188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.766188 (E_RNA) where: Base-Base interactions energy: -220.079 where: short stacking energy: -90.519 Base-Backbone interact. energy: -2.824 local terms energy: -94.863895 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -27.704 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -302.208284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.208284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208284 (E_RNA) where: Base-Base interactions energy: -214.965 where: short stacking energy: -85.032 Base-Backbone interact. energy: -0.953 local terms energy: -86.289813 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -240.697717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.697717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.697717 (E_RNA) where: Base-Base interactions energy: -161.575 where: short stacking energy: -77.467 Base-Backbone interact. energy: -0.110 local terms energy: -79.012950 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -244.708012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708012 (E_RNA) where: Base-Base interactions energy: -162.018 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.598 local terms energy: -82.091673 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -236.929794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.929794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.929794 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -72.527 Base-Backbone interact. energy: 0.237 local terms energy: -87.066307 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -251.738322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.738322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.738322 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -76.227 Base-Backbone interact. energy: -0.036 local terms energy: -82.223192 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.854 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -161.165116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.165116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.165116 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.169 local terms energy: -72.230313 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -5.982 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -86.541841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.541841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.541841 (E_RNA) where: Base-Base interactions energy: -24.797 where: short stacking energy: -24.797 Base-Backbone interact. energy: -0.436 local terms energy: -61.308391 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -11.759 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -93.150232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.150232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.150232 (E_RNA) where: Base-Base interactions energy: -44.561 where: short stacking energy: -27.297 Base-Backbone interact. energy: -1.037 local terms energy: -47.552325 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -0.573 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -317.175661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.175661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.175661 (E_RNA) where: Base-Base interactions energy: -219.055 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.833 local terms energy: -97.288143 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -312.466706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.466706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.466706 (E_RNA) where: Base-Base interactions energy: -212.429 where: short stacking energy: -87.530 Base-Backbone interact. energy: -1.444 local terms energy: -98.593279 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -288.444463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.444463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.444463 (E_RNA) where: Base-Base interactions energy: -204.134 where: short stacking energy: -77.106 Base-Backbone interact. energy: -0.546 local terms energy: -83.763822 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -256.583400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.583400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.583400 (E_RNA) where: Base-Base interactions energy: -166.749 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.085 local terms energy: -89.750114 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -8.677 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -293.466959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.466959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.466959 (E_RNA) where: Base-Base interactions energy: -208.305 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.572 local terms energy: -84.590143 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -223.328555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.328555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.328555 (E_RNA) where: Base-Base interactions energy: -143.615 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.123 local terms energy: -79.590478 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -211.894110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.894110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.894110 (E_RNA) where: Base-Base interactions energy: -134.042 where: short stacking energy: -62.754 Base-Backbone interact. energy: -0.460 local terms energy: -77.391956 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -168.926759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.926759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.926759 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -47.772 Base-Backbone interact. energy: -0.361 local terms energy: -67.346149 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -102.702892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.702892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.702892 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -35.836 Base-Backbone interact. energy: -0.068 local terms energy: -65.433661 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -105.514833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.514833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.514833 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -37.492 Base-Backbone interact. energy: 1.221 local terms energy: -59.557606 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -5.548 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -320.362327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.362327 (E_RNA) where: Base-Base interactions energy: -226.853 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.651 local terms energy: -92.858209 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -307.543437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.543437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543437 (E_RNA) where: Base-Base interactions energy: -211.045 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.420 local terms energy: -96.078777 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -295.635090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.635090 (E_RNA) where: Base-Base interactions energy: -204.063 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.497 local terms energy: -91.074568 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -235.146998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.146998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.146998 (E_RNA) where: Base-Base interactions energy: -148.432 where: short stacking energy: -76.409 Base-Backbone interact. energy: 0.143 local terms energy: -86.857554 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -291.618149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.618149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.618149 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -85.380 Base-Backbone interact. energy: -2.073 local terms energy: -89.092823 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -247.343049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.343049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.343049 (E_RNA) where: Base-Base interactions energy: -163.024 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.153 local terms energy: -84.166390 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -215.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.333364 (E_RNA) where: Base-Base interactions energy: -144.401 where: short stacking energy: -72.852 Base-Backbone interact. energy: 2.722 local terms energy: -73.654493 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -8.907 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -167.412822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.412822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.412822 (E_RNA) where: Base-Base interactions energy: -97.733 where: short stacking energy: -55.106 Base-Backbone interact. energy: 1.781 local terms energy: -71.460859 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -97.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.259639 (E_RNA) where: Base-Base interactions energy: -40.669 where: short stacking energy: -40.891 Base-Backbone interact. energy: -0.314 local terms energy: -56.276647 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -93.197253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.197253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.197253 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -30.107 Base-Backbone interact. energy: -0.132 local terms energy: -53.368878 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -317.115809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.115809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.115809 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.191 local terms energy: -98.661138 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -300.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.476824 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.158 local terms energy: -98.471526 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -307.784226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.784226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.784226 (E_RNA) where: Base-Base interactions energy: -219.104 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.750 local terms energy: -87.930595 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -24.952 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -301.821859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821859 (E_RNA) where: Base-Base interactions energy: -202.064 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.045 local terms energy: -99.712414 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -249.458554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.458554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.458554 (E_RNA) where: Base-Base interactions energy: -157.362 where: short stacking energy: -81.893 Base-Backbone interact. energy: -0.181 local terms energy: -91.915251 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -258.845890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.845890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.845890 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.464 local terms energy: -90.174331 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -228.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.154562 (E_RNA) where: Base-Base interactions energy: -145.330 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.182 local terms energy: -82.642628 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -160.701199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.701199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.701199 (E_RNA) where: Base-Base interactions energy: -99.918 where: short stacking energy: -46.473 Base-Backbone interact. energy: 2.296 local terms energy: -63.079575 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -11.443 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -90.309836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.309836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.309836 (E_RNA) where: Base-Base interactions energy: -27.862 where: short stacking energy: -20.729 Base-Backbone interact. energy: -0.001 local terms energy: -62.446808 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -15.487 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -90.645445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.645445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.645445 (E_RNA) where: Base-Base interactions energy: -33.636 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.154 local terms energy: -56.854702 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -314.028968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.028968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.028968 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.798 local terms energy: -100.786171 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -315.233052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.233052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.233052 (E_RNA) where: Base-Base interactions energy: -214.325 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.002 local terms energy: -100.905749 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -314.556795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.556795 (E_RNA) where: Base-Base interactions energy: -213.717 where: short stacking energy: -94.408 Base-Backbone interact. energy: -1.393 local terms energy: -99.446707 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -291.502090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.502090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.502090 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -73.297 Base-Backbone interact. energy: -0.545 local terms energy: -87.992251 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -16.453 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -273.922721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.922721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.922721 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.035 local terms energy: -87.601699 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -224.985970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.985970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.985970 (E_RNA) where: Base-Base interactions energy: -139.534 where: short stacking energy: -71.077 Base-Backbone interact. energy: -0.007 local terms energy: -85.445196 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -16.260 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -223.522025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.522025 (E_RNA) where: Base-Base interactions energy: -142.260 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.111 local terms energy: -81.151080 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -159.597602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.597602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.597602 (E_RNA) where: Base-Base interactions energy: -93.891 where: short stacking energy: -43.831 Base-Backbone interact. energy: -1.510 local terms energy: -64.195688 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -97.640557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.640557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.640557 (E_RNA) where: Base-Base interactions energy: -35.070 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.111 local terms energy: -62.460366 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -99.987044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.987044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.987044 (E_RNA) where: Base-Base interactions energy: -30.984 where: short stacking energy: -30.089 Base-Backbone interact. energy: -0.716 local terms energy: -68.286998 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -318.403043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.403043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.403043 (E_RNA) where: Base-Base interactions energy: -212.886 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.157 local terms energy: -105.359981 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -309.147846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.147846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.147846 (E_RNA) where: Base-Base interactions energy: -209.958 where: short stacking energy: -85.865 Base-Backbone interact. energy: -0.266 local terms energy: -98.923457 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -293.862365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.862365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.862365 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.011 local terms energy: -89.233908 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -287.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.332013 (E_RNA) where: Base-Base interactions energy: -198.442 where: short stacking energy: -69.638 Base-Backbone interact. energy: -0.078 local terms energy: -88.811788 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -295.440889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.440889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.440889 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.226 local terms energy: -86.479280 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -237.925278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.925278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.925278 (E_RNA) where: Base-Base interactions energy: -157.055 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.339 local terms energy: -80.531310 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -239.057539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.057539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.057539 (E_RNA) where: Base-Base interactions energy: -153.720 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.739 local terms energy: -84.598494 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -188.924364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.924364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.924364 (E_RNA) where: Base-Base interactions energy: -107.950 where: short stacking energy: -61.305 Base-Backbone interact. energy: -0.560 local terms energy: -80.413893 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -117.996707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.996707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.996707 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -41.375 Base-Backbone interact. energy: -0.099 local terms energy: -75.844638 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -108.284429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.284429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.284429 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.144 local terms energy: -68.733682 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -315.858826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.858826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.858826 (E_RNA) where: Base-Base interactions energy: -219.152 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.001 local terms energy: -96.705350 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -309.525474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.525474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.525474 (E_RNA) where: Base-Base interactions energy: -213.303 where: short stacking energy: -87.666 Base-Backbone interact. energy: -1.712 local terms energy: -94.510998 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -297.441078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.441078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.441078 (E_RNA) where: Base-Base interactions energy: -203.167 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.300 local terms energy: -93.974173 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -300.720597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.720597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720597 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.840 local terms energy: -90.684685 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -13.814 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: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -282.320580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.320580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.320580 (E_RNA) where: Base-Base interactions energy: -194.720 where: short stacking energy: -81.613 Base-Backbone interact. energy: -1.655 local terms energy: -85.945460 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -226.293495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.293495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.293495 (E_RNA) where: Base-Base interactions energy: -150.355 where: short stacking energy: -69.642 Base-Backbone interact. energy: 0.228 local terms energy: -76.167133 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -234.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.227123 (E_RNA) where: Base-Base interactions energy: -151.857 where: short stacking energy: -72.097 Base-Backbone interact. energy: -1.426 local terms energy: -80.943568 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -194.179873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.179873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.179873 (E_RNA) where: Base-Base interactions energy: -128.262 where: short stacking energy: -60.055 Base-Backbone interact. energy: 0.528 local terms energy: -66.445065 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -99.083872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.083872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.083872 (E_RNA) where: Base-Base interactions energy: -39.977 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.144 local terms energy: -58.963270 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -98.700342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.700342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.700342 (E_RNA) where: Base-Base interactions energy: -34.120 where: short stacking energy: -34.083 Base-Backbone interact. energy: -0.129 local terms energy: -64.451406 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -2.753 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -318.435994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.435994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.435994 (E_RNA) where: Base-Base interactions energy: -214.839 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.755 local terms energy: -102.841962 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -318.937429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.937429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.937429 (E_RNA) where: Base-Base interactions energy: -213.863 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.750 local terms energy: -104.324983 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.086 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -305.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.147438 (E_RNA) where: Base-Base interactions energy: -214.748 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.520 local terms energy: -89.879148 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -294.660084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.660084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.660084 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -80.826 Base-Backbone interact. energy: -1.823 local terms energy: -87.110818 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -281.896311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.896311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.896311 (E_RNA) where: Base-Base interactions energy: -195.073 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.223 local terms energy: -86.600211 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -19.490 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -228.398072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.398072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.398072 (E_RNA) where: Base-Base interactions energy: -148.029 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.186 local terms energy: -80.182681 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -220.953187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.953187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.953187 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.639 local terms energy: -83.582293 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -195.363378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.363378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.363378 (E_RNA) where: Base-Base interactions energy: -127.156 where: short stacking energy: -62.138 Base-Backbone interact. energy: 0.244 local terms energy: -68.450625 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -2.844 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -100.210091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.210091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.210091 (E_RNA) where: Base-Base interactions energy: -39.564 where: short stacking energy: -39.564 Base-Backbone interact. energy: -0.182 local terms energy: -60.464418 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -3.111 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -94.145699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.145699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.145699 (E_RNA) where: Base-Base interactions energy: -32.603 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.802 local terms energy: -60.741211 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -319.445586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.445586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.445586 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.577 local terms energy: -103.260173 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -306.142689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.142689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.142689 (E_RNA) where: Base-Base interactions energy: -204.270 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.080 local terms energy: -101.792653 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -299.181005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.181005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.181005 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -81.329 Base-Backbone interact. energy: -1.196 local terms energy: -92.513325 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -289.371164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.371164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.371164 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.218 local terms energy: -92.948228 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -224.887008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.887008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.887008 (E_RNA) where: Base-Base interactions energy: -148.985 where: short stacking energy: -66.763 Base-Backbone interact. energy: -0.329 local terms energy: -75.573715 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -287.324004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.324004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.324004 (E_RNA) where: Base-Base interactions energy: -198.317 where: short stacking energy: -78.280 Base-Backbone interact. energy: -0.092 local terms energy: -88.914817 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -221.499452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499452 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.084 local terms energy: -75.056025 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -203.242823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.242823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.242823 (E_RNA) where: Base-Base interactions energy: -125.405 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.055 local terms energy: -77.782641 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -15.277 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -93.283137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.283137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283137 (E_RNA) where: Base-Base interactions energy: -29.085 where: short stacking energy: -25.718 Base-Backbone interact. energy: -0.224 local terms energy: -63.973264 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -4.923 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -96.583745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.583745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.583745 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -34.076 Base-Backbone interact. energy: -0.397 local terms energy: -57.060660 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -305.227324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.227324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227324 (E_RNA) where: Base-Base interactions energy: -209.790 where: short stacking energy: -86.905 Base-Backbone interact. energy: -0.356 local terms energy: -95.081511 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -297.442402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.442402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.442402 (E_RNA) where: Base-Base interactions energy: -201.979 where: short stacking energy: -87.082 Base-Backbone interact. energy: -0.148 local terms energy: -95.315395 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -307.021658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.021658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.021658 (E_RNA) where: Base-Base interactions energy: -223.676 where: short stacking energy: -89.122 Base-Backbone interact. energy: -0.448 local terms energy: -82.897872 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -292.428749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.428749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.428749 (E_RNA) where: Base-Base interactions energy: -197.410 where: short stacking energy: -86.063 Base-Backbone interact. energy: -0.012 local terms energy: -95.006287 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -252.420194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.420194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.420194 (E_RNA) where: Base-Base interactions energy: -162.315 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.006 local terms energy: -90.099916 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -233.553443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.553443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.553443 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.029 local terms energy: -83.463502 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -284.827200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.827200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.827200 (E_RNA) where: Base-Base interactions energy: -192.981 where: short stacking energy: -73.083 Base-Backbone interact. energy: -0.042 local terms energy: -91.804158 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -220.622653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.622653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.622653 (E_RNA) where: Base-Base interactions energy: -146.749 where: short stacking energy: -67.282 Base-Backbone interact. energy: -0.155 local terms energy: -73.718595 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -113.487025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.487025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.487025 (E_RNA) where: Base-Base interactions energy: -57.987 where: short stacking energy: -44.027 Base-Backbone interact. energy: 1.203 local terms energy: -56.702750 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: 0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -94.740205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.740205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.740205 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -29.508 Base-Backbone interact. energy: -0.347 local terms energy: -52.862392 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -319.461093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.461093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.461093 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.015 local terms energy: -96.299447 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -303.829144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.829144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.829144 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -87.516 Base-Backbone interact. energy: 0.127 local terms energy: -93.708472 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -308.241778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.241778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.241778 (E_RNA) where: Base-Base interactions energy: -213.812 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.778 local terms energy: -93.651261 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -28.731 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -278.588404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.588404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.588404 (E_RNA) where: Base-Base interactions energy: -186.794 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.446 local terms energy: -91.348093 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -248.740133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.740133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.740133 (E_RNA) where: Base-Base interactions energy: -163.497 where: short stacking energy: -77.846 Base-Backbone interact. energy: 0.316 local terms energy: -85.559825 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -16.454 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -245.909769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.909769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.909769 (E_RNA) where: Base-Base interactions energy: -160.025 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.926 local terms energy: -84.958629 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -264.475034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.475034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.475034 (E_RNA) where: Base-Base interactions energy: -174.964 where: short stacking energy: -73.115 Base-Backbone interact. energy: 2.788 local terms energy: -92.298191 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -206.866723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.866723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.866723 (E_RNA) where: Base-Base interactions energy: -129.214 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.030 local terms energy: -77.622484 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -19.107 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -138.529320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.529320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.529320 (E_RNA) where: Base-Base interactions energy: -70.367 where: short stacking energy: -36.890 Base-Backbone interact. energy: -0.761 local terms energy: -67.400910 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -1.018 tors. eta vs tors. theta energy: -10.516 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -93.936693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.936693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.936693 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -29.802 Base-Backbone interact. energy: -1.516 local terms energy: -62.618046 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.521 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -325.281719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.281719 (E_RNA) where: Base-Base interactions energy: -225.172 where: short stacking energy: -87.216 Base-Backbone interact. energy: 0.390 local terms energy: -100.499713 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -26.547 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -314.155377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.155377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.155377 (E_RNA) where: Base-Base interactions energy: -218.024 where: short stacking energy: -93.488 Base-Backbone interact. energy: -1.038 local terms energy: -95.093379 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -25.162 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: 301 Temperature: 1.000000 Total energy: -309.040914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.040914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.040914 (E_RNA) where: Base-Base interactions energy: -213.709 where: short stacking energy: -89.383 Base-Backbone interact. energy: -0.825 local terms energy: -94.507140 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -233.237322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.237322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.237322 (E_RNA) where: Base-Base interactions energy: -149.417 where: short stacking energy: -74.717 Base-Backbone interact. energy: -0.647 local terms energy: -83.173209 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -266.920819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.920819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.920819 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -66.838 Base-Backbone interact. energy: 0.282 local terms energy: -83.702476 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -259.140405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.140405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.140405 (E_RNA) where: Base-Base interactions energy: -177.937 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.078 local terms energy: -81.125168 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -244.346962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.346962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.346962 (E_RNA) where: Base-Base interactions energy: -159.096 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.446 local terms energy: -84.804453 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -195.581742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.581742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.581742 (E_RNA) where: Base-Base interactions energy: -116.718 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.827 local terms energy: -78.036474 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -157.310490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.310490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.310490 (E_RNA) where: Base-Base interactions energy: -99.403 where: short stacking energy: -49.340 Base-Backbone interact. energy: -0.505 local terms energy: -57.403050 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.610 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -88.191008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.191008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.191008 (E_RNA) where: Base-Base interactions energy: -23.861 where: short stacking energy: -20.714 Base-Backbone interact. energy: -0.783 local terms energy: -63.546374 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -9.576 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -322.224799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.224799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.224799 (E_RNA) where: Base-Base interactions energy: -221.187 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.728 local terms energy: -100.310385 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -306.505530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.505530 (E_RNA) where: Base-Base interactions energy: -210.031 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.353 local terms energy: -96.121575 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -24.232 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: 302 Temperature: 1.000000 Total energy: -310.776015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.776015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.776015 (E_RNA) where: Base-Base interactions energy: -212.492 where: short stacking energy: -87.122 Base-Backbone interact. energy: -1.237 local terms energy: -97.046383 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -26.828 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -254.285356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.285356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.285356 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.833 local terms energy: -91.677997 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -21.654 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -251.374908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.374908 (E_RNA) where: Base-Base interactions energy: -168.313 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.074 local terms energy: -82.987698 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -14.098 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -271.078911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078911 (E_RNA) where: Base-Base interactions energy: -190.539 where: short stacking energy: -84.317 Base-Backbone interact. energy: -0.029 local terms energy: -80.510811 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -21.361 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: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -191.244777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.244777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.244777 (E_RNA) where: Base-Base interactions energy: -117.511 where: short stacking energy: -56.920 Base-Backbone interact. energy: 1.825 local terms energy: -75.558708 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -219.216764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.216764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.216764 (E_RNA) where: Base-Base interactions energy: -137.787 where: short stacking energy: -54.517 Base-Backbone interact. energy: -1.042 local terms energy: -80.388119 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -15.482 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: 302 Temperature: 1.300000 Total energy: -149.009180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.009180 (E_RNA) where: Base-Base interactions energy: -91.213 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.101 local terms energy: -57.694920 where: bonds (distance) C4'-P energy: -4.055 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -101.916920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.916920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.916920 (E_RNA) where: Base-Base interactions energy: -29.110 where: short stacking energy: -28.584 Base-Backbone interact. energy: -0.258 local terms energy: -72.549494 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -311.972762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.972762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.972762 (E_RNA) where: Base-Base interactions energy: -217.089 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.116 local terms energy: -94.768290 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.973 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: 303 Temperature: 0.950000 Total energy: -308.404105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.404105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.404105 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -92.956 Base-Backbone interact. energy: -0.721 local terms energy: -98.028377 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -310.436804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.436804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.436804 (E_RNA) where: Base-Base interactions energy: -207.106 where: short stacking energy: -92.193 Base-Backbone interact. energy: -1.096 local terms energy: -102.235224 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -242.314823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.314823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.314823 (E_RNA) where: Base-Base interactions energy: -146.958 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.017 local terms energy: -95.339886 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -230.887778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.887778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.887778 (E_RNA) where: Base-Base interactions energy: -148.012 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.064 local terms energy: -82.811412 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -5.469 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -274.258572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.258572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.258572 (E_RNA) where: Base-Base interactions energy: -180.208 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.134 local terms energy: -93.916519 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -180.513528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.513528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.513528 (E_RNA) where: Base-Base interactions energy: -115.735 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.318 local terms energy: -64.460381 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -226.331483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.331483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.331483 (E_RNA) where: Base-Base interactions energy: -152.196 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.103 local terms energy: -74.031915 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -9.620 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -132.323650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.323650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.323650 (E_RNA) where: Base-Base interactions energy: -69.528 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.543 local terms energy: -62.253041 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.470 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -105.000915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.000915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.000915 (E_RNA) where: Base-Base interactions energy: -46.059 where: short stacking energy: -35.620 Base-Backbone interact. energy: 2.183 local terms energy: -61.124565 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -10.449 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -315.249041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.249041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.249041 (E_RNA) where: Base-Base interactions energy: -214.263 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.251 local terms energy: -100.735815 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -310.660849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.660849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.660849 (E_RNA) where: Base-Base interactions energy: -214.491 where: short stacking energy: -95.211 Base-Backbone interact. energy: 0.144 local terms energy: -96.314094 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -26.041 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: 304 Temperature: 1.000000 Total energy: -302.611446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.611446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.611446 (E_RNA) where: Base-Base interactions energy: -208.068 where: short stacking energy: -86.300 Base-Backbone interact. energy: 0.114 local terms energy: -94.657734 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -242.138895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.138895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.138895 (E_RNA) where: Base-Base interactions energy: -155.569 where: short stacking energy: -77.884 Base-Backbone interact. energy: -1.160 local terms energy: -85.409977 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -254.373313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.373313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.373313 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.314 local terms energy: -82.812690 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -205.638216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.638216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.638216 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -63.803 Base-Backbone interact. energy: 0.682 local terms energy: -73.280306 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -8.085 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -257.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.521350 (E_RNA) where: Base-Base interactions energy: -176.140 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.474 local terms energy: -80.907695 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -18.128 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: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -194.690798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.690798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.690798 (E_RNA) where: Base-Base interactions energy: -122.330 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.602 local terms energy: -71.759300 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -94.541519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.541519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.541519 (E_RNA) where: Base-Base interactions energy: -34.578 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.139 local terms energy: -59.824026 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.500 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -88.341672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.341672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.341672 (E_RNA) where: Base-Base interactions energy: -40.823 where: short stacking energy: -24.762 Base-Backbone interact. energy: -1.180 local terms energy: -46.338542 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -2.824 flat angles P-C4'-P energy: -9.937 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -306.700334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.700334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.700334 (E_RNA) where: Base-Base interactions energy: -210.528 where: short stacking energy: -82.975 Base-Backbone interact. energy: -1.075 local terms energy: -95.097165 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -22.609 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -317.111282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.111282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.111282 (E_RNA) where: Base-Base interactions energy: -211.216 where: short stacking energy: -90.792 Base-Backbone interact. energy: -2.149 local terms energy: -103.746555 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -295.534203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.534203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.534203 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.238 local terms energy: -92.649386 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -301.018736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.018736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.018736 (E_RNA) where: Base-Base interactions energy: -199.232 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.196 local terms energy: -101.590866 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -242.021290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.021290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.021290 (E_RNA) where: Base-Base interactions energy: -149.253 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.950 local terms energy: -91.818602 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -278.789361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.789361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.789361 (E_RNA) where: Base-Base interactions energy: -196.305 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.002 local terms energy: -82.482826 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -190.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.365341 (E_RNA) where: Base-Base interactions energy: -121.026 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.809 local terms energy: -68.530125 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -177.139300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.139300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.139300 (E_RNA) where: Base-Base interactions energy: -117.327 where: short stacking energy: -56.683 Base-Backbone interact. energy: 0.429 local terms energy: -60.241822 where: bonds (distance) C4'-P energy: -7.368 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -108.369106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.369106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.369106 (E_RNA) where: Base-Base interactions energy: -40.126 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.153 local terms energy: -68.089618 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -14.463 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -107.950928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.950928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.950928 (E_RNA) where: Base-Base interactions energy: -35.947 where: short stacking energy: -20.491 Base-Backbone interact. energy: -0.396 local terms energy: -71.608781 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -1.548 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -320.130306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.130306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.130306 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.140 local terms energy: -98.545997 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -26.894 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -312.758370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.758370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.758370 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.229 local terms energy: -97.389438 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -299.586973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.586973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.586973 (E_RNA) where: Base-Base interactions energy: -209.771 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.096 local terms energy: -89.719227 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -22.130 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -297.394532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.394532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.394532 (E_RNA) where: Base-Base interactions energy: -211.521 where: short stacking energy: -84.348 Base-Backbone interact. energy: -1.459 local terms energy: -84.414678 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -267.382381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.382381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.382381 (E_RNA) where: Base-Base interactions energy: -186.578 where: short stacking energy: -67.732 Base-Backbone interact. energy: 1.211 local terms energy: -82.015941 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -217.099968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099968 (E_RNA) where: Base-Base interactions energy: -144.796 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.045 local terms energy: -72.258572 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -13.164 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -174.730020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.730020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.730020 (E_RNA) where: Base-Base interactions energy: -106.154 where: short stacking energy: -53.894 Base-Backbone interact. energy: 0.376 local terms energy: -68.952084 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -197.370355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.370355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.370355 (E_RNA) where: Base-Base interactions energy: -131.824 where: short stacking energy: -56.128 Base-Backbone interact. energy: -1.310 local terms energy: -64.236705 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -96.946593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.946593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.946593 (E_RNA) where: Base-Base interactions energy: -33.028 where: short stacking energy: -32.555 Base-Backbone interact. energy: -1.041 local terms energy: -62.877787 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -96.242863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.242863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.242863 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -36.381 Base-Backbone interact. energy: 0.491 local terms energy: -59.757849 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -318.231737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.231737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.231737 (E_RNA) where: Base-Base interactions energy: -218.190 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.100 local terms energy: -99.941485 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -311.519538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.519538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.519538 (E_RNA) where: Base-Base interactions energy: -214.254 where: short stacking energy: -93.358 Base-Backbone interact. energy: -0.545 local terms energy: -96.720228 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -306.619903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.619903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619903 (E_RNA) where: Base-Base interactions energy: -205.677 where: short stacking energy: -85.132 Base-Backbone interact. energy: -2.074 local terms energy: -98.869671 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -24.343 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -284.057658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.057658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.057658 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.581 local terms energy: -85.237782 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -23.346 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -279.412021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.412021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.412021 (E_RNA) where: Base-Base interactions energy: -182.480 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.421 local terms energy: -96.511772 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.492 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -225.278598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.278598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.278598 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -66.973 Base-Backbone interact. energy: 0.042 local terms energy: -76.993393 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -13.197 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -175.555240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.555240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.555240 (E_RNA) where: Base-Base interactions energy: -102.983 where: short stacking energy: -49.822 Base-Backbone interact. energy: -1.289 local terms energy: -71.283244 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -115.009109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.009109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.009109 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -42.100 Base-Backbone interact. energy: -0.162 local terms energy: -68.808249 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -161.227215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.227215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.227215 (E_RNA) where: Base-Base interactions energy: -97.592 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.919 local terms energy: -62.716038 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -81.541339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.541339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.541339 (E_RNA) where: Base-Base interactions energy: -24.597 where: short stacking energy: -23.506 Base-Backbone interact. energy: -0.010 local terms energy: -56.934674 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -320.787230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.787230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.787230 (E_RNA) where: Base-Base interactions energy: -219.612 where: short stacking energy: -89.889 Base-Backbone interact. energy: -0.526 local terms energy: -100.648934 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -309.703187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.703187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.703187 (E_RNA) where: Base-Base interactions energy: -212.219 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.277 local terms energy: -97.206760 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -26.397 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -302.009533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.009533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.009533 (E_RNA) where: Base-Base interactions energy: -202.988 where: short stacking energy: -90.201 Base-Backbone interact. energy: -0.497 local terms energy: -98.525209 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -301.351184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.351184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.351184 (E_RNA) where: Base-Base interactions energy: -206.340 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.078 local terms energy: -94.932883 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -298.592536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.592536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.592536 (E_RNA) where: Base-Base interactions energy: -211.394 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.405 local terms energy: -86.793571 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -234.728827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.728827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.728827 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -73.819 Base-Backbone interact. energy: -0.357 local terms energy: -79.670344 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -16.126 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: 308 Temperature: 1.200000 Total energy: -111.418441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.418441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.418441 (E_RNA) where: Base-Base interactions energy: -45.878 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.208 local terms energy: -65.332332 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -3.462 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -190.209092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.209092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.209092 (E_RNA) where: Base-Base interactions energy: -108.475 where: short stacking energy: -47.373 Base-Backbone interact. energy: -0.484 local terms energy: -81.249741 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -189.730096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.730096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.730096 (E_RNA) where: Base-Base interactions energy: -116.942 where: short stacking energy: -53.982 Base-Backbone interact. energy: 0.115 local terms energy: -72.902356 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -154.043988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.043988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.043988 (E_RNA) where: Base-Base interactions energy: -92.146 where: short stacking energy: -47.006 Base-Backbone interact. energy: -0.939 local terms energy: -60.959398 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -311.387588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.387588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.387588 (E_RNA) where: Base-Base interactions energy: -214.595 where: short stacking energy: -87.793 Base-Backbone interact. energy: -1.089 local terms energy: -95.703973 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -320.056751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.056751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.056751 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.452 local terms energy: -99.288754 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -297.272409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.272409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.272409 (E_RNA) where: Base-Base interactions energy: -202.135 where: short stacking energy: -87.472 Base-Backbone interact. energy: -0.684 local terms energy: -94.453203 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -12.730 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -299.564054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.564054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.564054 (E_RNA) where: Base-Base interactions energy: -205.938 where: short stacking energy: -83.579 Base-Backbone interact. energy: -0.574 local terms energy: -93.051894 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -12.948 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -289.505872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.505872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.505872 (E_RNA) where: Base-Base interactions energy: -191.728 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.095 local terms energy: -97.682885 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -228.150888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150888 (E_RNA) where: Base-Base interactions energy: -132.329 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.082 local terms energy: -95.740078 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -15.819 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -129.172220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.172220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.172220 (E_RNA) where: Base-Base interactions energy: -68.422 where: short stacking energy: -39.637 Base-Backbone interact. energy: -0.291 local terms energy: -60.459356 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -201.912116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912116 (E_RNA) where: Base-Base interactions energy: -124.375 where: short stacking energy: -56.814 Base-Backbone interact. energy: -0.067 local terms energy: -77.470060 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -12.032 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -178.218859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.218859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.218859 (E_RNA) where: Base-Base interactions energy: -111.419 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.026 local terms energy: -66.774583 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -134.738498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.738498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.738498 (E_RNA) where: Base-Base interactions energy: -79.262 where: short stacking energy: -35.922 Base-Backbone interact. energy: -0.690 local terms energy: -54.786678 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: 5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -314.075078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.075078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.075078 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -90.512 Base-Backbone interact. energy: 0.765 local terms energy: -99.955023 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -306.094911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.094911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094911 (E_RNA) where: Base-Base interactions energy: -215.446 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.018 local terms energy: -90.630260 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -27.764 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -306.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.994467 (E_RNA) where: Base-Base interactions energy: -216.537 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.580 local terms energy: -89.877218 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -298.200075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.200075 (E_RNA) where: Base-Base interactions energy: -206.072 where: short stacking energy: -94.242 Base-Backbone interact. energy: -1.403 local terms energy: -90.725808 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -284.726097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.726097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.726097 (E_RNA) where: Base-Base interactions energy: -187.426 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.563 local terms energy: -96.736704 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -24.687 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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -243.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.738036 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.574 local terms energy: -91.954131 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -26.851 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -203.111775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.111775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.111775 (E_RNA) where: Base-Base interactions energy: -128.094 where: short stacking energy: -61.767 Base-Backbone interact. energy: 0.928 local terms energy: -75.945737 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -114.919208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.919208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.919208 (E_RNA) where: Base-Base interactions energy: -52.543 where: short stacking energy: -39.959 Base-Backbone interact. energy: 0.107 local terms energy: -62.483769 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -5.418 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -169.618771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.618771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.618771 (E_RNA) where: Base-Base interactions energy: -104.565 where: short stacking energy: -52.396 Base-Backbone interact. energy: 1.332 local terms energy: -66.385475 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -109.124557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.124557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.124557 (E_RNA) where: Base-Base interactions energy: -49.989 where: short stacking energy: -34.780 Base-Backbone interact. energy: -0.291 local terms energy: -58.844352 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -5.931 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -312.142348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.142348 (E_RNA) where: Base-Base interactions energy: -220.741 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.544 local terms energy: -90.857575 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -295.551460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.551460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.551460 (E_RNA) where: Base-Base interactions energy: -200.585 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.411 local terms energy: -94.555340 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -301.390516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.390516 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.370 local terms energy: -95.929819 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -302.741440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.741440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.741440 (E_RNA) where: Base-Base interactions energy: -203.185 where: short stacking energy: -76.167 Base-Backbone interact. energy: -0.042 local terms energy: -99.514624 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -285.449592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.449592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.449592 (E_RNA) where: Base-Base interactions energy: -193.604 where: short stacking energy: -77.868 Base-Backbone interact. energy: -0.997 local terms energy: -90.848217 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -240.586064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.586064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.586064 (E_RNA) where: Base-Base interactions energy: -162.848 where: short stacking energy: -71.402 Base-Backbone interact. energy: -1.005 local terms energy: -76.732393 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -211.384482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.384482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.384482 (E_RNA) where: Base-Base interactions energy: -138.175 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.730 local terms energy: -72.479437 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -7.349 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -159.934969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.934969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.934969 (E_RNA) where: Base-Base interactions energy: -98.151 where: short stacking energy: -39.348 Base-Backbone interact. energy: -0.561 local terms energy: -61.223036 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -100.974451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.974451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.974451 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.361 local terms energy: -56.363186 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -92.923436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.923436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.923436 (E_RNA) where: Base-Base interactions energy: -42.627 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.492 local terms energy: -49.803938 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: 0.605 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -311.096955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.096955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.096955 (E_RNA) where: Base-Base interactions energy: -212.758 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.036 local terms energy: -98.303337 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -308.646780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.646780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.646780 (E_RNA) where: Base-Base interactions energy: -209.499 where: short stacking energy: -86.566 Base-Backbone interact. energy: -3.259 local terms energy: -95.888729 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -285.688570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.688570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.688570 (E_RNA) where: Base-Base interactions energy: -189.241 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.181 local terms energy: -96.265887 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.798 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: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -299.783241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.783241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.783241 (E_RNA) where: Base-Base interactions energy: -202.764 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.643 local terms energy: -96.376799 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -245.840981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.840981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.840981 (E_RNA) where: Base-Base interactions energy: -163.374 where: short stacking energy: -77.475 Base-Backbone interact. energy: -1.202 local terms energy: -81.265159 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -270.871470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.871470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.871470 (E_RNA) where: Base-Base interactions energy: -182.246 where: short stacking energy: -80.851 Base-Backbone interact. energy: -1.731 local terms energy: -86.894590 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -216.435621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.435621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.435621 (E_RNA) where: Base-Base interactions energy: -135.142 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.143 local terms energy: -81.150547 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -192.291583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.291583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.291583 (E_RNA) where: Base-Base interactions energy: -125.250 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.945 local terms energy: -66.096689 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -10.203 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -111.778367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.778367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.778367 (E_RNA) where: Base-Base interactions energy: -58.734 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.372 local terms energy: -52.672408 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -96.745028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.745028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.745028 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.164 local terms energy: -61.479328 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -323.481391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.481391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.481391 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.280 local terms energy: -102.882293 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -26.055 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -313.552602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.552602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.552602 (E_RNA) where: Base-Base interactions energy: -206.714 where: short stacking energy: -91.062 Base-Backbone interact. energy: -0.117 local terms energy: -106.722185 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -311.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.845133 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.814 local terms energy: -97.520362 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -295.192016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.192016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.192016 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -83.369 Base-Backbone interact. energy: 0.650 local terms energy: -88.268115 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -257.652045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.652045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.652045 (E_RNA) where: Base-Base interactions energy: -163.847 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.052 local terms energy: -93.753280 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -279.811160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.811160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.811160 (E_RNA) where: Base-Base interactions energy: -196.724 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.645 local terms energy: -82.442172 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -10.701 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -221.523181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.523181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.523181 (E_RNA) where: Base-Base interactions energy: -151.295 where: short stacking energy: -77.138 Base-Backbone interact. energy: -1.251 local terms energy: -68.977394 where: bonds (distance) C4'-P energy: -6.918 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -180.796664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.796664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.796664 (E_RNA) where: Base-Base interactions energy: -99.132 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.119 local terms energy: -81.545239 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -101.502609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.502609 (E_RNA) where: Base-Base interactions energy: -42.202 where: short stacking energy: -42.202 Base-Backbone interact. energy: 4.107 local terms energy: -63.407514 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.809 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -81.915204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.915204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.915204 (E_RNA) where: Base-Base interactions energy: -32.964 where: short stacking energy: -32.964 Base-Backbone interact. energy: -0.351 local terms energy: -48.599803 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -319.213766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.213766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.213766 (E_RNA) where: Base-Base interactions energy: -227.053 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.477 local terms energy: -91.684225 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -311.711300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.711300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.711300 (E_RNA) where: Base-Base interactions energy: -217.934 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.087 local terms energy: -93.690370 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -297.977200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.977200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.977200 (E_RNA) where: Base-Base interactions energy: -200.914 where: short stacking energy: -85.196 Base-Backbone interact. energy: -1.973 local terms energy: -95.090525 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -24.788 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -289.890748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.890748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.890748 (E_RNA) where: Base-Base interactions energy: -194.352 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.007 local terms energy: -95.532040 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -275.200692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.200692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.200692 (E_RNA) where: Base-Base interactions energy: -192.459 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.047 local terms energy: -82.694830 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -24.204 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -234.107064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.107064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.107064 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -72.717 Base-Backbone interact. energy: -0.007 local terms energy: -83.534252 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -180.119891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.119891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.119891 (E_RNA) where: Base-Base interactions energy: -108.180 where: short stacking energy: -58.909 Base-Backbone interact. energy: -0.092 local terms energy: -71.847820 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -215.621544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.621544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.621544 (E_RNA) where: Base-Base interactions energy: -138.369 where: short stacking energy: -62.110 Base-Backbone interact. energy: 1.027 local terms energy: -78.279821 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -114.458307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.458307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458307 (E_RNA) where: Base-Base interactions energy: -59.307 where: short stacking energy: -47.288 Base-Backbone interact. energy: 0.102 local terms energy: -55.253718 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -92.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.882705 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.073 local terms energy: -60.666440 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -8.096 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -4.565 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -313.451833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.451833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.451833 (E_RNA) where: Base-Base interactions energy: -214.532 where: short stacking energy: -91.540 Base-Backbone interact. energy: -0.763 local terms energy: -98.157144 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -26.802 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -307.521197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.521197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.521197 (E_RNA) where: Base-Base interactions energy: -212.541 where: short stacking energy: -96.046 Base-Backbone interact. energy: -0.583 local terms energy: -94.396798 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -25.440 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -308.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.526322 (E_RNA) where: Base-Base interactions energy: -211.411 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.342 local terms energy: -96.773969 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -292.707918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.707918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.707918 (E_RNA) where: Base-Base interactions energy: -204.583 where: short stacking energy: -86.333 Base-Backbone interact. energy: -1.353 local terms energy: -86.771779 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -27.933 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -292.565947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.565947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.565947 (E_RNA) where: Base-Base interactions energy: -197.942 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.850 local terms energy: -93.774185 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -224.356717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.356717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.356717 (E_RNA) where: Base-Base interactions energy: -150.955 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.240 local terms energy: -73.162242 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -14.608 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -187.126957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.126957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.126957 (E_RNA) where: Base-Base interactions energy: -109.914 where: short stacking energy: -57.696 Base-Backbone interact. energy: -1.167 local terms energy: -76.045601 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -185.744853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.744853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.744853 (E_RNA) where: Base-Base interactions energy: -118.319 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.112 local terms energy: -67.313074 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -14.328 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -105.746098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.746098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746098 (E_RNA) where: Base-Base interactions energy: -45.474 where: short stacking energy: -32.602 Base-Backbone interact. energy: 0.191 local terms energy: -60.463518 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -1.705 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -85.786140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.786140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.786140 (E_RNA) where: Base-Base interactions energy: -23.747 where: short stacking energy: -17.579 Base-Backbone interact. energy: -0.257 local terms energy: -61.781964 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -1.995 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -317.372007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.372007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.372007 (E_RNA) where: Base-Base interactions energy: -224.884 where: short stacking energy: -99.776 Base-Backbone interact. energy: 0.230 local terms energy: -92.717782 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -11.060 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -309.054155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.054155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.054155 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.029 local terms energy: -98.381695 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -311.449593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.449593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.449593 (E_RNA) where: Base-Base interactions energy: -211.803 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.651 local terms energy: -98.995802 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -27.728 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -289.056244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.056244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.056244 (E_RNA) where: Base-Base interactions energy: -194.661 where: short stacking energy: -84.434 Base-Backbone interact. energy: -0.399 local terms energy: -93.996355 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -247.671220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.671220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.671220 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.004 local terms energy: -90.285128 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -20.758 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -272.394681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.394681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.394681 (E_RNA) where: Base-Base interactions energy: -198.070 where: short stacking energy: -82.855 Base-Backbone interact. energy: -0.528 local terms energy: -73.797188 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -177.988293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.988293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.988293 (E_RNA) where: Base-Base interactions energy: -100.961 where: short stacking energy: -50.883 Base-Backbone interact. energy: -0.899 local terms energy: -76.127823 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -164.557218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.557218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.557218 (E_RNA) where: Base-Base interactions energy: -90.485 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.259 local terms energy: -73.813218 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -7.851 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: 316 Temperature: 1.300000 Total energy: -92.684947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.684947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.684947 (E_RNA) where: Base-Base interactions energy: -40.138 where: short stacking energy: -31.404 Base-Backbone interact. energy: -0.274 local terms energy: -52.272614 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -89.662071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.662071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.662071 (E_RNA) where: Base-Base interactions energy: -30.812 where: short stacking energy: -23.543 Base-Backbone interact. energy: -0.525 local terms energy: -58.325625 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -314.856923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.856923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.856923 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -95.761 Base-Backbone interact. energy: -2.027 local terms energy: -99.670039 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -29.006 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -311.514884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.514884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.514884 (E_RNA) where: Base-Base interactions energy: -213.286 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.384 local terms energy: -97.845019 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -316.266350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.266350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.266350 (E_RNA) where: Base-Base interactions energy: -219.155 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.429 local terms energy: -96.682225 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -281.392665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.392665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.392665 (E_RNA) where: Base-Base interactions energy: -188.108 where: short stacking energy: -75.235 Base-Backbone interact. energy: -2.258 local terms energy: -91.026338 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -19.928 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: 317 Temperature: 1.100000 Total energy: -242.756148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.756148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.756148 (E_RNA) where: Base-Base interactions energy: -155.981 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.391 local terms energy: -86.384190 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -25.109 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -286.014205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.014205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.014205 (E_RNA) where: Base-Base interactions energy: -189.346 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.544 local terms energy: -96.123373 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -19.845 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -180.610207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.610207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.610207 (E_RNA) where: Base-Base interactions energy: -107.679 where: short stacking energy: -57.007 Base-Backbone interact. energy: -0.284 local terms energy: -72.647104 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -113.046123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.046123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.046123 (E_RNA) where: Base-Base interactions energy: -46.462 where: short stacking energy: -32.291 Base-Backbone interact. energy: -0.012 local terms energy: -66.571604 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -10.311 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -171.554739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.554739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.554739 (E_RNA) where: Base-Base interactions energy: -104.816 where: short stacking energy: -57.042 Base-Backbone interact. energy: 0.826 local terms energy: -67.564703 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -107.813108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.813108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.813108 (E_RNA) where: Base-Base interactions energy: -40.839 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.083 local terms energy: -66.890651 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -315.035824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.035824 (E_RNA) where: Base-Base interactions energy: -213.787 where: short stacking energy: -88.449 Base-Backbone interact. energy: -1.136 local terms energy: -100.113529 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -305.458874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.458874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.458874 (E_RNA) where: Base-Base interactions energy: -209.902 where: short stacking energy: -90.879 Base-Backbone interact. energy: -2.527 local terms energy: -93.029589 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -304.507514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.507514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.507514 (E_RNA) where: Base-Base interactions energy: -214.736 where: short stacking energy: -87.338 Base-Backbone interact. energy: -0.033 local terms energy: -89.738794 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -305.026329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.026329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.026329 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.193 local terms energy: -101.357827 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -291.074660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.074660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.074660 (E_RNA) where: Base-Base interactions energy: -205.328 where: short stacking energy: -72.057 Base-Backbone interact. energy: 0.903 local terms energy: -86.650509 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.147 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -230.668402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.668402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.668402 (E_RNA) where: Base-Base interactions energy: -142.115 where: short stacking energy: -70.727 Base-Backbone interact. energy: -0.321 local terms energy: -88.232666 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -213.758763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.758763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.758763 (E_RNA) where: Base-Base interactions energy: -137.714 where: short stacking energy: -70.283 Base-Backbone interact. energy: -1.172 local terms energy: -74.872898 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -9.777 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -96.454955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.454955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.454955 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -38.433 Base-Backbone interact. energy: 0.418 local terms energy: -58.440298 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -140.673634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.673634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673634 (E_RNA) where: Base-Base interactions energy: -83.511 where: short stacking energy: -44.446 Base-Backbone interact. energy: 1.441 local terms energy: -58.603713 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -93.364163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.364163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.364163 (E_RNA) where: Base-Base interactions energy: -41.944 where: short stacking energy: -41.944 Base-Backbone interact. energy: -0.173 local terms energy: -51.247120 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -1.327 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -319.961661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.961661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.961661 (E_RNA) where: Base-Base interactions energy: -222.972 where: short stacking energy: -93.090 Base-Backbone interact. energy: -1.328 local terms energy: -95.661268 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -311.695448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.695448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.695448 (E_RNA) where: Base-Base interactions energy: -208.101 where: short stacking energy: -80.823 Base-Backbone interact. energy: -0.112 local terms energy: -103.481631 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -297.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.926802 (E_RNA) where: Base-Base interactions energy: -199.182 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.003 local terms energy: -98.741143 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -297.663196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.663196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.663196 (E_RNA) where: Base-Base interactions energy: -214.939 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.027 local terms energy: -82.697260 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.151 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -288.283114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.283114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.283114 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -79.723 Base-Backbone interact. energy: -0.458 local terms energy: -82.125278 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -10.453 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -260.911564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.911564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.911564 (E_RNA) where: Base-Base interactions energy: -177.296 where: short stacking energy: -80.380 Base-Backbone interact. energy: 1.405 local terms energy: -85.020703 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -222.674397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.674397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.674397 (E_RNA) where: Base-Base interactions energy: -149.937 where: short stacking energy: -65.292 Base-Backbone interact. energy: -0.203 local terms energy: -72.533667 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -17.070 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -102.482359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.482359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.482359 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -31.322 Base-Backbone interact. energy: -0.226 local terms energy: -65.571400 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -106.713301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.713301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.713301 (E_RNA) where: Base-Base interactions energy: -33.416 where: short stacking energy: -29.757 Base-Backbone interact. energy: 1.014 local terms energy: -74.311112 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -95.812727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.812727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.812727 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -35.015 Base-Backbone interact. energy: 0.202 local terms energy: -60.999381 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.546 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -313.537300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.537300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.537300 (E_RNA) where: Base-Base interactions energy: -213.975 where: short stacking energy: -90.133 Base-Backbone interact. energy: -0.674 local terms energy: -98.888270 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -317.231927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.231927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.231927 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -83.879 Base-Backbone interact. energy: 0.086 local terms energy: -101.296303 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -313.093159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.093159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.093159 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -88.003 Base-Backbone interact. energy: -1.054 local terms energy: -100.162647 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -24.556 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -292.927786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.927786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.927786 (E_RNA) where: Base-Base interactions energy: -193.672 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.064 local terms energy: -99.192345 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -292.191445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.191445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.191445 (E_RNA) where: Base-Base interactions energy: -204.662 where: short stacking energy: -79.264 Base-Backbone interact. energy: -0.058 local terms energy: -87.471366 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -251.832446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.832446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.832446 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.024 local terms energy: -89.748662 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -24.536 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -205.561511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.561511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.561511 (E_RNA) where: Base-Base interactions energy: -137.047 where: short stacking energy: -59.178 Base-Backbone interact. energy: 3.853 local terms energy: -72.367658 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -12.601 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -117.499511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499511 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -39.878 Base-Backbone interact. energy: -0.874 local terms energy: -69.091836 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -103.280600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.280600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.280600 (E_RNA) where: Base-Base interactions energy: -59.925 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.376 local terms energy: -42.980390 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: 3.962 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -84.795961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.795961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.795961 (E_RNA) where: Base-Base interactions energy: -24.323 where: short stacking energy: -24.323 Base-Backbone interact. energy: -0.464 local terms energy: -60.008612 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -6.867 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -315.885873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.885873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.885873 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.989 local terms energy: -98.317303 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -14.867 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -321.364912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.364912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.364912 (E_RNA) where: Base-Base interactions energy: -222.799 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.043 local terms energy: -98.523073 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -300.769618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.769618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.769618 (E_RNA) where: Base-Base interactions energy: -207.550 where: short stacking energy: -82.231 Base-Backbone interact. energy: -0.005 local terms energy: -93.214021 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -14.628 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -285.820764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.820764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.820764 (E_RNA) where: Base-Base interactions energy: -194.555 where: short stacking energy: -82.263 Base-Backbone interact. energy: -0.024 local terms energy: -91.242154 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -23.971 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -274.634696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.634696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.634696 (E_RNA) where: Base-Base interactions energy: -182.267 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.501 local terms energy: -91.866905 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -238.406013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.406013 (E_RNA) where: Base-Base interactions energy: -159.733 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.290 local terms energy: -78.382559 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -235.194442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.194442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.194442 (E_RNA) where: Base-Base interactions energy: -151.579 where: short stacking energy: -67.148 Base-Backbone interact. energy: -0.182 local terms energy: -83.434248 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -98.203855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.203855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.203855 (E_RNA) where: Base-Base interactions energy: -33.725 where: short stacking energy: -28.807 Base-Backbone interact. energy: 0.086 local terms energy: -64.564331 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -10.284 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -101.737204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.737204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.737204 (E_RNA) where: Base-Base interactions energy: -37.065 where: short stacking energy: -24.002 Base-Backbone interact. energy: 0.622 local terms energy: -65.294625 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -94.141863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.141863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.141863 (E_RNA) where: Base-Base interactions energy: -30.027 where: short stacking energy: -30.027 Base-Backbone interact. energy: -0.202 local terms energy: -63.912865 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -319.773458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.773458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.773458 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -97.393 Base-Backbone interact. energy: -0.009 local terms energy: -104.912419 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -311.150791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.150791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.150791 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.090 local terms energy: -99.745219 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -290.934288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.934288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.934288 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -84.256 Base-Backbone interact. energy: 1.458 local terms energy: -88.901560 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -22.638 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -282.034594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.034594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.034594 (E_RNA) where: Base-Base interactions energy: -202.472 where: short stacking energy: -78.682 Base-Backbone interact. energy: 0.011 local terms energy: -79.573350 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -21.443 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -244.883062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.883062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.883062 (E_RNA) where: Base-Base interactions energy: -152.184 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.309 local terms energy: -92.389941 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -14.410 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -278.878165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.878165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.878165 (E_RNA) where: Base-Base interactions energy: -194.567 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.640 local terms energy: -83.671327 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -234.540295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.540295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.540295 (E_RNA) where: Base-Base interactions energy: -148.889 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.217 local terms energy: -85.434575 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -14.517 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: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -101.730755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.730755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.730755 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -36.510 Base-Backbone interact. energy: -0.240 local terms energy: -60.455684 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -1.898 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -96.269305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.269305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.269305 (E_RNA) where: Base-Base interactions energy: -39.389 where: short stacking energy: -36.894 Base-Backbone interact. energy: -0.850 local terms energy: -56.030913 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -8.039 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -92.341178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.341178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.341178 (E_RNA) where: Base-Base interactions energy: -29.010 where: short stacking energy: -27.233 Base-Backbone interact. energy: -0.347 local terms energy: -62.983759 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -6.440 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -323.812657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.812657 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -92.493 Base-Backbone interact. energy: -0.062 local terms energy: -109.762297 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -30.367 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -298.015268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.015268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.015268 (E_RNA) where: Base-Base interactions energy: -200.257 where: short stacking energy: -90.396 Base-Backbone interact. energy: -1.017 local terms energy: -96.741584 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -298.702670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.702670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.702670 (E_RNA) where: Base-Base interactions energy: -210.905 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.626 local terms energy: -87.171967 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -278.478713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.478713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.478713 (E_RNA) where: Base-Base interactions energy: -195.799 where: short stacking energy: -80.191 Base-Backbone interact. energy: -0.351 local terms energy: -82.328612 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -252.035508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.035508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.035508 (E_RNA) where: Base-Base interactions energy: -157.892 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.002 local terms energy: -94.141494 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -274.981331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.981331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.981331 (E_RNA) where: Base-Base interactions energy: -187.046 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.966 local terms energy: -86.968690 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -227.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.517701 (E_RNA) where: Base-Base interactions energy: -149.203 where: short stacking energy: -74.708 Base-Backbone interact. energy: 2.011 local terms energy: -80.325104 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -111.574583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.574583 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.747 local terms energy: -70.722506 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -100.947227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.947227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.947227 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.110 local terms energy: -66.564355 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -10.799 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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -108.103210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.103210 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -43.509 Base-Backbone interact. energy: -0.148 local terms energy: -62.843892 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -312.465585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.465585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.465585 (E_RNA) where: Base-Base interactions energy: -215.913 where: short stacking energy: -84.040 Base-Backbone interact. energy: -0.005 local terms energy: -96.547726 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -310.554703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.554703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.554703 (E_RNA) where: Base-Base interactions energy: -211.801 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.282 local terms energy: -98.471946 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -286.097040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.097040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.097040 (E_RNA) where: Base-Base interactions energy: -200.265 where: short stacking energy: -86.241 Base-Backbone interact. energy: -0.931 local terms energy: -84.900930 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -24.545 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -293.523860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.523860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.523860 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.660 local terms energy: -88.968225 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.470 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -281.330641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.330641 (E_RNA) where: Base-Base interactions energy: -191.379 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.078 local terms energy: -89.873922 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -269.868343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.868343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.868343 (E_RNA) where: Base-Base interactions energy: -172.504 where: short stacking energy: -86.371 Base-Backbone interact. energy: -0.588 local terms energy: -96.776268 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -22.830 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: 324 Temperature: 1.200000 Total energy: -233.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.627746 (E_RNA) where: Base-Base interactions energy: -145.548 where: short stacking energy: -74.744 Base-Backbone interact. energy: -0.166 local terms energy: -87.913473 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -20.490 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: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -109.964687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.964687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.964687 (E_RNA) where: Base-Base interactions energy: -46.781 where: short stacking energy: -34.839 Base-Backbone interact. energy: 0.941 local terms energy: -64.124472 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.063 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -102.550675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.550675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550675 (E_RNA) where: Base-Base interactions energy: -41.196 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.080 local terms energy: -61.274766 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -2.319 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -86.822953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.822953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.822953 (E_RNA) where: Base-Base interactions energy: -32.047 where: short stacking energy: -25.469 Base-Backbone interact. energy: -1.145 local terms energy: -53.630154 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -8.230 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -315.273540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.273540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.273540 (E_RNA) where: Base-Base interactions energy: -222.636 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.240 local terms energy: -92.397423 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -307.194049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.194049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194049 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.636 local terms energy: -102.722387 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -293.890978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.890978 (E_RNA) where: Base-Base interactions energy: -198.560 where: short stacking energy: -80.470 Base-Backbone interact. energy: 0.703 local terms energy: -96.034862 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -284.546053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.546053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.546053 (E_RNA) where: Base-Base interactions energy: -190.127 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.013 local terms energy: -94.405840 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -26.451 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -292.076586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.076586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.076586 (E_RNA) where: Base-Base interactions energy: -203.265 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.216 local terms energy: -88.595444 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -26.769 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -240.989316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.989316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.989316 (E_RNA) where: Base-Base interactions energy: -159.506 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.477 local terms energy: -81.006886 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -237.016036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.016036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.016036 (E_RNA) where: Base-Base interactions energy: -157.825 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.138 local terms energy: -79.053120 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -16.871 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -118.748129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.748129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.748129 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -35.115 Base-Backbone interact. energy: -0.995 local terms energy: -62.395347 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -100.367695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.367695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.367695 (E_RNA) where: Base-Base interactions energy: -33.753 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.890 local terms energy: -65.724377 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -100.976457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.976457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.976457 (E_RNA) where: Base-Base interactions energy: -40.272 where: short stacking energy: -32.460 Base-Backbone interact. energy: 0.047 local terms energy: -60.750732 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -6.356 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -308.369324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.369324 (E_RNA) where: Base-Base interactions energy: -207.046 where: short stacking energy: -81.895 Base-Backbone interact. energy: -1.060 local terms energy: -100.262441 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -314.201981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.201981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.201981 (E_RNA) where: Base-Base interactions energy: -212.848 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.814 local terms energy: -100.539719 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -27.037 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -301.565913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.565913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.565913 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.058 local terms energy: -87.644227 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -293.739963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.739963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.739963 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -81.294 Base-Backbone interact. energy: -1.431 local terms energy: -91.230264 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -25.630 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: 326 Temperature: 1.100000 Total energy: -285.533946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.533946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.533946 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.846 local terms energy: -88.437692 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -251.762279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.762279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.762279 (E_RNA) where: Base-Base interactions energy: -157.975 where: short stacking energy: -80.205 Base-Backbone interact. energy: 0.756 local terms energy: -94.543381 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -23.765 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -232.335411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.335411 (E_RNA) where: Base-Base interactions energy: -148.324 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.295 local terms energy: -83.717100 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -108.791619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.791619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.791619 (E_RNA) where: Base-Base interactions energy: -33.227 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.161 local terms energy: -75.403800 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -101.745191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.745191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.745191 (E_RNA) where: Base-Base interactions energy: -35.636 where: short stacking energy: -29.581 Base-Backbone interact. energy: -0.235 local terms energy: -65.874137 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -4.097 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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -85.992088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.992088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.992088 (E_RNA) where: Base-Base interactions energy: -31.594 where: short stacking energy: -13.813 Base-Backbone interact. energy: -0.667 local terms energy: -53.730225 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -309.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.243147 (E_RNA) where: Base-Base interactions energy: -210.506 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.984 local terms energy: -97.753562 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -298.021699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.021699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.021699 (E_RNA) where: Base-Base interactions energy: -202.200 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.585 local terms energy: -95.236161 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -301.345244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.345244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.345244 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.007 local terms energy: -91.830738 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -27.525 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -297.262623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.262623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.262623 (E_RNA) where: Base-Base interactions energy: -209.381 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.015 local terms energy: -87.866838 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -28.030 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: 327 Temperature: 1.100000 Total energy: -245.803536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.803536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.803536 (E_RNA) where: Base-Base interactions energy: -160.213 where: short stacking energy: -70.899 Base-Backbone interact. energy: 0.971 local terms energy: -86.561493 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -6.343 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -246.776487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.776487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.776487 (E_RNA) where: Base-Base interactions energy: -152.197 where: short stacking energy: -84.100 Base-Backbone interact. energy: 0.419 local terms energy: -94.998265 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -15.824 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -246.643042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.643042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.643042 (E_RNA) where: Base-Base interactions energy: -155.631 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.131 local terms energy: -90.881389 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -92.344125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.344125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.344125 (E_RNA) where: Base-Base interactions energy: -36.017 where: short stacking energy: -28.052 Base-Backbone interact. energy: -0.205 local terms energy: -56.121736 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.253 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -112.326992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.326992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.326992 (E_RNA) where: Base-Base interactions energy: -44.253 where: short stacking energy: -27.470 Base-Backbone interact. energy: -1.163 local terms energy: -66.910909 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -94.427468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.427468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.427468 (E_RNA) where: Base-Base interactions energy: -33.592 where: short stacking energy: -27.383 Base-Backbone interact. energy: 0.356 local terms energy: -61.191494 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -305.383219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.383219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.383219 (E_RNA) where: Base-Base interactions energy: -216.726 where: short stacking energy: -88.927 Base-Backbone interact. energy: -0.002 local terms energy: -88.654654 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -312.132914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.132914 (E_RNA) where: Base-Base interactions energy: -216.457 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.106 local terms energy: -95.570446 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -29.027 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -285.159318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.159318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.159318 (E_RNA) where: Base-Base interactions energy: -191.390 where: short stacking energy: -81.176 Base-Backbone interact. energy: -1.170 local terms energy: -92.598540 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -26.426 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -303.264333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.264333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.264333 (E_RNA) where: Base-Base interactions energy: -205.128 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.813 local terms energy: -97.322543 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -241.660011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.660011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.660011 (E_RNA) where: Base-Base interactions energy: -163.403 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.297 local terms energy: -77.960378 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -238.840282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.840282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.840282 (E_RNA) where: Base-Base interactions energy: -159.449 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.128 local terms energy: -79.262941 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -13.569 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: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -236.698363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.698363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.698363 (E_RNA) where: Base-Base interactions energy: -160.188 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.320 local terms energy: -76.190495 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -106.366455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.366455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.366455 (E_RNA) where: Base-Base interactions energy: -51.421 where: short stacking energy: -39.356 Base-Backbone interact. energy: 0.472 local terms energy: -55.417284 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -97.909881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.909881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.909881 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -35.493 Base-Backbone interact. energy: -0.340 local terms energy: -58.167013 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -3.394 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -81.534608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.534608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.534608 (E_RNA) where: Base-Base interactions energy: -30.848 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.086 local terms energy: -50.600753 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -9.991 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: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -309.818777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.818777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.818777 (E_RNA) where: Base-Base interactions energy: -211.466 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.131 local terms energy: -98.222031 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -306.492042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.492042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.492042 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -83.686 Base-Backbone interact. energy: -0.398 local terms energy: -90.917992 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -302.225822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.225822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.225822 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -83.716 Base-Backbone interact. energy: -1.436 local terms energy: -96.586776 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -23.585 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -297.703704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.703704 (E_RNA) where: Base-Base interactions energy: -208.270 where: short stacking energy: -87.601 Base-Backbone interact. energy: -1.807 local terms energy: -87.627014 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -228.018586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.018586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.018586 (E_RNA) where: Base-Base interactions energy: -151.971 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.839 local terms energy: -75.207928 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -234.198298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198298 (E_RNA) where: Base-Base interactions energy: -148.346 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.024 local terms energy: -85.828124 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -13.129 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -222.729301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.729301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.729301 (E_RNA) where: Base-Base interactions energy: -142.313 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.658 local terms energy: -79.758665 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -17.919 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -103.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.992099 (E_RNA) where: Base-Base interactions energy: -44.265 where: short stacking energy: -30.936 Base-Backbone interact. energy: 0.014 local terms energy: -59.741896 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -6.437 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -94.423388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.423388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.423388 (E_RNA) where: Base-Base interactions energy: -42.832 where: short stacking energy: -41.774 Base-Backbone interact. energy: 1.110 local terms energy: -52.700816 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -0.322 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -108.261947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.261947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.261947 (E_RNA) where: Base-Base interactions energy: -44.257 where: short stacking energy: -24.805 Base-Backbone interact. energy: -0.123 local terms energy: -63.882204 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -295.725566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.725566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.725566 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -90.610 Base-Backbone interact. energy: -1.364 local terms energy: -88.430344 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -309.922012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.922012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.922012 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.007 local terms energy: -103.195282 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -293.411793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.411793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.411793 (E_RNA) where: Base-Base interactions energy: -204.156 where: short stacking energy: -79.028 Base-Backbone interact. energy: -0.292 local terms energy: -88.964306 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -14.870 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -292.514437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.514437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.514437 (E_RNA) where: Base-Base interactions energy: -201.280 where: short stacking energy: -85.746 Base-Backbone interact. energy: -0.003 local terms energy: -91.231483 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -257.556293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.556293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.556293 (E_RNA) where: Base-Base interactions energy: -165.104 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.338 local terms energy: -92.115050 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -234.006203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.006203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.006203 (E_RNA) where: Base-Base interactions energy: -151.885 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.014 local terms energy: -82.107032 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -232.569719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.569719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.569719 (E_RNA) where: Base-Base interactions energy: -145.616 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.187 local terms energy: -86.766889 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -107.689628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.689628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.689628 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.118 local terms energy: -63.607959 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -106.131556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.131556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.131556 (E_RNA) where: Base-Base interactions energy: -40.112 where: short stacking energy: -25.578 Base-Backbone interact. energy: -0.116 local terms energy: -65.903824 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -98.463231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.463231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.463231 (E_RNA) where: Base-Base interactions energy: -36.302 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.243 local terms energy: -61.918853 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -311.929552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.929552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.929552 (E_RNA) where: Base-Base interactions energy: -211.122 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.006 local terms energy: -100.800688 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -313.848745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.848745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.848745 (E_RNA) where: Base-Base interactions energy: -220.274 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.595 local terms energy: -92.980201 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -24.801 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -306.766689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.766689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.766689 (E_RNA) where: Base-Base interactions energy: -209.823 where: short stacking energy: -84.959 Base-Backbone interact. energy: -0.855 local terms energy: -96.088875 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -25.766 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -260.285030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.285030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.285030 (E_RNA) where: Base-Base interactions energy: -170.068 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.792 local terms energy: -89.424791 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -291.726455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.726455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.726455 (E_RNA) where: Base-Base interactions energy: -200.008 where: short stacking energy: -86.225 Base-Backbone interact. energy: -0.610 local terms energy: -91.108800 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -24.721 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -242.113339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.113339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.113339 (E_RNA) where: Base-Base interactions energy: -163.867 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.108 local terms energy: -78.138709 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -255.324845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.324845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.324845 (E_RNA) where: Base-Base interactions energy: -167.134 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.004 local terms energy: -88.186709 where: bonds (distance) C4'-P energy: -7.570 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -27.716 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -105.913463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.913463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.913463 (E_RNA) where: Base-Base interactions energy: -34.831 where: short stacking energy: -34.831 Base-Backbone interact. energy: 0.686 local terms energy: -71.768077 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -104.010371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.010371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.010371 (E_RNA) where: Base-Base interactions energy: -43.773 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.107 local terms energy: -60.130479 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -87.288625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.288625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.288625 (E_RNA) where: Base-Base interactions energy: -29.791 where: short stacking energy: -24.769 Base-Backbone interact. energy: -0.144 local terms energy: -57.353932 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -1.047 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -311.213132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.213132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.213132 (E_RNA) where: Base-Base interactions energy: -215.961 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.870 local terms energy: -94.382118 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -317.394027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.394027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.394027 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.592 local terms energy: -103.994612 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -307.101298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.101298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.101298 (E_RNA) where: Base-Base interactions energy: -213.203 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.472 local terms energy: -93.426189 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -263.601117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.601117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.601117 (E_RNA) where: Base-Base interactions energy: -180.465 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.099 local terms energy: -83.037190 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -286.019234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.019234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.019234 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.874 local terms energy: -93.562357 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -233.662114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.662114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.662114 (E_RNA) where: Base-Base interactions energy: -149.078 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.653 local terms energy: -83.930575 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -246.324873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.324873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.324873 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.082 local terms energy: -91.685592 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -101.121707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.121707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.121707 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.256 local terms energy: -61.486982 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -106.417350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.417350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.417350 (E_RNA) where: Base-Base interactions energy: -53.610 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.588 local terms energy: -52.220113 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -92.192399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.192399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.192399 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -46.836 Base-Backbone interact. energy: -1.091 local terms energy: -43.204750 where: bonds (distance) C4'-P energy: -6.888 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -3.176 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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -309.071938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.071938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.071938 (E_RNA) where: Base-Base interactions energy: -205.172 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.992 local terms energy: -102.907754 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -28.246 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -309.690329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.690329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.690329 (E_RNA) where: Base-Base interactions energy: -220.916 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.326 local terms energy: -88.448127 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -304.765814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.765814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.765814 (E_RNA) where: Base-Base interactions energy: -206.570 where: short stacking energy: -84.528 Base-Backbone interact. energy: -0.762 local terms energy: -97.433791 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -25.867 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -297.415554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.415554 (E_RNA) where: Base-Base interactions energy: -208.875 where: short stacking energy: -82.445 Base-Backbone interact. energy: -0.050 local terms energy: -88.490799 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -21.757 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -248.216344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.216344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.216344 (E_RNA) where: Base-Base interactions energy: -159.413 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.038 local terms energy: -88.765129 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -10.119 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -229.421366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.421366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.421366 (E_RNA) where: Base-Base interactions energy: -149.395 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.280 local terms energy: -79.746821 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -227.463193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.463193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.463193 (E_RNA) where: Base-Base interactions energy: -139.735 where: short stacking energy: -62.088 Base-Backbone interact. energy: -0.133 local terms energy: -87.594981 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -103.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.150762 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -40.898 Base-Backbone interact. energy: 1.608 local terms energy: -59.987956 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -1.506 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -96.929925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.929925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.929925 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.117 local terms energy: -65.153551 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -101.467772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.467772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.467772 (E_RNA) where: Base-Base interactions energy: -36.852 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.163 local terms energy: -64.453015 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -315.401426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.401426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.401426 (E_RNA) where: Base-Base interactions energy: -219.192 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.029 local terms energy: -96.180085 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -310.908222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.908222 (E_RNA) where: Base-Base interactions energy: -211.550 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.610 local terms energy: -98.748197 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -298.767028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767028 (E_RNA) where: Base-Base interactions energy: -204.651 where: short stacking energy: -86.996 Base-Backbone interact. energy: -1.076 local terms energy: -93.040334 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -24.721 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -295.915852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.915852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.915852 (E_RNA) where: Base-Base interactions energy: -204.192 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.319 local terms energy: -91.404623 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -241.406178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.406178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.406178 (E_RNA) where: Base-Base interactions energy: -160.402 where: short stacking energy: -71.794 Base-Backbone interact. energy: -0.166 local terms energy: -80.838503 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -220.024274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.024274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.024274 (E_RNA) where: Base-Base interactions energy: -142.250 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.636 local terms energy: -77.138014 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -223.743403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.743403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.743403 (E_RNA) where: Base-Base interactions energy: -146.188 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.093 local terms energy: -77.461549 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -19.838 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -116.639379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.639379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.639379 (E_RNA) where: Base-Base interactions energy: -49.110 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.202 local terms energy: -67.328121 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -13.345 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -94.406969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.406969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.406969 (E_RNA) where: Base-Base interactions energy: -33.559 where: short stacking energy: -30.643 Base-Backbone interact. energy: -0.024 local terms energy: -60.824236 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -122.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.114128 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.872 local terms energy: -65.101513 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -6.083 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -321.268273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.268273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.268273 (E_RNA) where: Base-Base interactions energy: -222.144 where: short stacking energy: -86.957 Base-Backbone interact. energy: 0.932 local terms energy: -100.056449 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -306.398270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.398270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.398270 (E_RNA) where: Base-Base interactions energy: -209.118 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.310 local terms energy: -96.970147 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -309.290654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.290654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.290654 (E_RNA) where: Base-Base interactions energy: -213.820 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.963 local terms energy: -94.507202 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -25.353 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -303.803757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.803757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.803757 (E_RNA) where: Base-Base interactions energy: -208.018 where: short stacking energy: -87.320 Base-Backbone interact. energy: -1.727 local terms energy: -94.058234 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -235.848684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.848684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.848684 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.528 local terms energy: -67.598460 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -216.870079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.870079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.870079 (E_RNA) where: Base-Base interactions energy: -143.876 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.067 local terms energy: -72.927593 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -223.042459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.042459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.042459 (E_RNA) where: Base-Base interactions energy: -142.820 where: short stacking energy: -67.997 Base-Backbone interact. energy: -1.821 local terms energy: -78.401906 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -17.112 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -110.221450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.221450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.221450 (E_RNA) where: Base-Base interactions energy: -45.281 where: short stacking energy: -44.466 Base-Backbone interact. energy: -0.758 local terms energy: -64.182374 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -8.642 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -104.749723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.749723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.749723 (E_RNA) where: Base-Base interactions energy: -43.448 where: short stacking energy: -29.621 Base-Backbone interact. energy: -0.982 local terms energy: -60.319925 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -95.467884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.467884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.467884 (E_RNA) where: Base-Base interactions energy: -23.732 where: short stacking energy: -23.732 Base-Backbone interact. energy: -0.109 local terms energy: -71.626848 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -314.228705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.228705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.228705 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -91.512 Base-Backbone interact. energy: -1.824 local terms energy: -93.148754 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.346 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -324.386833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386833 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.799 local terms energy: -103.439842 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -301.032758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.032758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.032758 (E_RNA) where: Base-Base interactions energy: -204.323 where: short stacking energy: -90.848 Base-Backbone interact. energy: -0.418 local terms energy: -96.291464 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -312.406651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.406651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.406651 (E_RNA) where: Base-Base interactions energy: -217.313 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.375 local terms energy: -94.718886 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -241.272962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.272962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.272962 (E_RNA) where: Base-Base interactions energy: -151.321 where: short stacking energy: -73.272 Base-Backbone interact. energy: -0.029 local terms energy: -89.922473 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -19.133 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -248.659517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.659517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.659517 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.625 local terms energy: -83.506627 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -221.090765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.090765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.090765 (E_RNA) where: Base-Base interactions energy: -149.926 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.965 local terms energy: -70.200523 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -96.563992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.563992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.563992 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.672 local terms energy: -56.074107 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -109.102772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.102772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.102772 (E_RNA) where: Base-Base interactions energy: -38.668 where: short stacking energy: -30.748 Base-Backbone interact. energy: -0.467 local terms energy: -69.968041 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -102.335303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.335303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.335303 (E_RNA) where: Base-Base interactions energy: -50.735 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.237 local terms energy: -51.363095 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -5.110 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -311.572688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.572688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.572688 (E_RNA) where: Base-Base interactions energy: -210.064 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.942 local terms energy: -100.566392 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -28.986 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -304.414150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.414150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.414150 (E_RNA) where: Base-Base interactions energy: -212.642 where: short stacking energy: -85.659 Base-Backbone interact. energy: -0.899 local terms energy: -90.873256 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -24.082 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -297.743802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.743802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.743802 (E_RNA) where: Base-Base interactions energy: -203.860 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.697 local terms energy: -93.186341 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -284.191662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.191662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191662 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.782 local terms energy: -90.971373 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -217.473889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.473889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.473889 (E_RNA) where: Base-Base interactions energy: -144.112 where: short stacking energy: -57.571 Base-Backbone interact. energy: -0.376 local terms energy: -72.985771 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -238.018593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.018593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.018593 (E_RNA) where: Base-Base interactions energy: -160.649 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.273 local terms energy: -77.096547 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -189.940309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.940309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.940309 (E_RNA) where: Base-Base interactions energy: -123.509 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.056 local terms energy: -66.375309 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -103.670660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.670660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.670660 (E_RNA) where: Base-Base interactions energy: -41.683 where: short stacking energy: -34.385 Base-Backbone interact. energy: -0.152 local terms energy: -61.835858 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -114.495533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.495533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.495533 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -46.430 Base-Backbone interact. energy: -0.686 local terms energy: -66.168813 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -94.147649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.147649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.147649 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.160 local terms energy: -57.443621 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -313.158748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.158748 (E_RNA) where: Base-Base interactions energy: -216.930 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.364 local terms energy: -95.864414 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -312.953142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953142 (E_RNA) where: Base-Base interactions energy: -210.427 where: short stacking energy: -87.372 Base-Backbone interact. energy: -2.091 local terms energy: -100.435306 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -293.676799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.676799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.676799 (E_RNA) where: Base-Base interactions energy: -197.565 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.932 local terms energy: -95.180657 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -24.073 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: 338 Temperature: 1.050000 Total energy: -293.300539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.300539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.300539 (E_RNA) where: Base-Base interactions energy: -202.124 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.157 local terms energy: -91.019309 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -22.878 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -252.502074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.502074 (E_RNA) where: Base-Base interactions energy: -161.958 where: short stacking energy: -85.589 Base-Backbone interact. energy: -0.007 local terms energy: -90.537872 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -23.875 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -213.692645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.692645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.692645 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.045 local terms energy: -82.464010 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -186.017682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.017682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.017682 (E_RNA) where: Base-Base interactions energy: -105.738 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.323 local terms energy: -79.956142 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -103.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.844937 (E_RNA) where: Base-Base interactions energy: -39.595 where: short stacking energy: -35.432 Base-Backbone interact. energy: -0.226 local terms energy: -64.024149 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -175.364979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.364979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.364979 (E_RNA) where: Base-Base interactions energy: -109.028 where: short stacking energy: -46.131 Base-Backbone interact. energy: 0.657 local terms energy: -66.993971 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -5.921 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -118.084194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.084194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.084194 (E_RNA) where: Base-Base interactions energy: -50.755 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.157 local terms energy: -67.172709 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -10.122 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: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -319.108011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.108011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.108011 (E_RNA) where: Base-Base interactions energy: -219.882 where: short stacking energy: -97.896 Base-Backbone interact. energy: -0.008 local terms energy: -99.217855 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -303.288503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.288503 (E_RNA) where: Base-Base interactions energy: -212.975 where: short stacking energy: -95.591 Base-Backbone interact. energy: -0.467 local terms energy: -89.846586 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -27.066 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -308.210296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.210296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.210296 (E_RNA) where: Base-Base interactions energy: -217.222 where: short stacking energy: -83.424 Base-Backbone interact. energy: -0.231 local terms energy: -90.757478 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -10.266 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -283.914864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.914864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.914864 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -80.455 Base-Backbone interact. energy: 0.137 local terms energy: -84.683642 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -236.621459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.621459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.621459 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -70.464 Base-Backbone interact. energy: 0.068 local terms energy: -85.270429 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -211.386544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.386544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.386544 (E_RNA) where: Base-Base interactions energy: -133.304 where: short stacking energy: -71.099 Base-Backbone interact. energy: 0.277 local terms energy: -78.358993 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -209.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.560592 (E_RNA) where: Base-Base interactions energy: -127.414 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.300 local terms energy: -81.847104 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.259 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -205.293987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.293987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.293987 (E_RNA) where: Base-Base interactions energy: -131.899 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.189 local terms energy: -73.206275 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -105.420360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.420360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.420360 (E_RNA) where: Base-Base interactions energy: -38.252 where: short stacking energy: -30.004 Base-Backbone interact. energy: -0.222 local terms energy: -66.945928 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -93.325506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.325506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.325506 (E_RNA) where: Base-Base interactions energy: -41.108 where: short stacking energy: -29.297 Base-Backbone interact. energy: -0.387 local terms energy: -51.830300 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -3.704 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -316.109914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.109914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.109914 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -85.273 Base-Backbone interact. energy: -1.099 local terms energy: -98.548915 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -311.699934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.699934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.699934 (E_RNA) where: Base-Base interactions energy: -212.993 where: short stacking energy: -85.897 Base-Backbone interact. energy: -1.004 local terms energy: -97.703253 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -289.676918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.676918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676918 (E_RNA) where: Base-Base interactions energy: -203.300 where: short stacking energy: -82.433 Base-Backbone interact. energy: -1.133 local terms energy: -85.243122 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -20.885 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: 340 Temperature: 1.050000 Total energy: -295.422601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.422601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.422601 (E_RNA) where: Base-Base interactions energy: -203.599 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.171 local terms energy: -91.653119 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -231.972861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.972861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.972861 (E_RNA) where: Base-Base interactions energy: -150.849 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.249 local terms energy: -80.874539 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -12.364 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: 340 Temperature: 1.150000 Total energy: -243.700199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.700199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.700199 (E_RNA) where: Base-Base interactions energy: -162.695 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.167 local terms energy: -80.838111 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -10.049 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -235.207041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.207041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.207041 (E_RNA) where: Base-Base interactions energy: -171.311 where: short stacking energy: -68.352 Base-Backbone interact. energy: -0.153 local terms energy: -63.743251 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -7.304 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -179.178284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.178284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.178284 (E_RNA) where: Base-Base interactions energy: -110.036 where: short stacking energy: -60.260 Base-Backbone interact. energy: 0.238 local terms energy: -69.380581 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -16.707 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -91.186392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.186392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.186392 (E_RNA) where: Base-Base interactions energy: -43.246 where: short stacking energy: -23.381 Base-Backbone interact. energy: -0.886 local terms energy: -47.055048 where: bonds (distance) C4'-P energy: -8.880 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -9.248 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -106.447908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.447908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.447908 (E_RNA) where: Base-Base interactions energy: -50.190 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.460 local terms energy: -55.798384 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -4.089 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -312.811589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.811589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.811589 (E_RNA) where: Base-Base interactions energy: -210.398 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.250 local terms energy: -102.164038 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -312.309450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.309450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.309450 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.126 local terms energy: -98.551933 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -306.847620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.847620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.847620 (E_RNA) where: Base-Base interactions energy: -208.387 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.305 local terms energy: -98.155328 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -301.490174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.490174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.490174 (E_RNA) where: Base-Base interactions energy: -205.500 where: short stacking energy: -87.907 Base-Backbone interact. energy: -0.911 local terms energy: -95.079120 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -217.833617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.833617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.833617 (E_RNA) where: Base-Base interactions energy: -136.654 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.238 local terms energy: -80.941640 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -285.065803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.065803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.065803 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.226 local terms energy: -83.114677 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -233.254024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.254024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.254024 (E_RNA) where: Base-Base interactions energy: -154.911 where: short stacking energy: -70.101 Base-Backbone interact. energy: -0.076 local terms energy: -78.266523 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -168.473705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.473705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.473705 (E_RNA) where: Base-Base interactions energy: -95.772 where: short stacking energy: -48.189 Base-Backbone interact. energy: -1.030 local terms energy: -71.671397 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -13.265 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -120.772159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.772159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.772159 (E_RNA) where: Base-Base interactions energy: -46.986 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.255 local terms energy: -73.530973 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -6.491 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: 341 Temperature: 1.350000 Total energy: -99.680185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.680185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.680185 (E_RNA) where: Base-Base interactions energy: -49.825 where: short stacking energy: -33.942 Base-Backbone interact. energy: 0.580 local terms energy: -50.434712 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -324.192358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.192358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.192358 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.049 local terms energy: -99.998283 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -311.480691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.480691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.480691 (E_RNA) where: Base-Base interactions energy: -208.003 where: short stacking energy: -82.216 Base-Backbone interact. energy: -0.352 local terms energy: -103.125898 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -304.099835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.099835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.099835 (E_RNA) where: Base-Base interactions energy: -215.168 where: short stacking energy: -83.448 Base-Backbone interact. energy: -0.389 local terms energy: -88.542673 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -302.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.953336 (E_RNA) where: Base-Base interactions energy: -214.137 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.558 local terms energy: -88.258461 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -26.603 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -274.619073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.619073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.619073 (E_RNA) where: Base-Base interactions energy: -185.792 where: short stacking energy: -88.769 Base-Backbone interact. energy: -0.006 local terms energy: -88.821041 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -219.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.946869 (E_RNA) where: Base-Base interactions energy: -134.327 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.393 local terms energy: -85.226460 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -183.495924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.495924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.495924 (E_RNA) where: Base-Base interactions energy: -112.513 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.038 local terms energy: -70.944678 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -215.299175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.299175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.299175 (E_RNA) where: Base-Base interactions energy: -142.550 where: short stacking energy: -66.897 Base-Backbone interact. energy: -0.109 local terms energy: -72.640442 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -9.200 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -108.535554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.535554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.535554 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -35.985 Base-Backbone interact. energy: -0.554 local terms energy: -58.116910 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -103.096133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.096133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.096133 (E_RNA) where: Base-Base interactions energy: -42.806 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.354 local terms energy: -59.936193 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -315.677040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.677040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.677040 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.766 local terms energy: -97.118463 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -312.202965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.202965 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.718 local terms energy: -98.589321 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -311.215445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.215445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.215445 (E_RNA) where: Base-Base interactions energy: -207.554 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.731 local terms energy: -102.930628 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.173 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -298.328401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.328401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.328401 (E_RNA) where: Base-Base interactions energy: -201.959 where: short stacking energy: -86.722 Base-Backbone interact. energy: 0.291 local terms energy: -96.660749 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -284.159315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.159315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.159315 (E_RNA) where: Base-Base interactions energy: -196.617 where: short stacking energy: -84.098 Base-Backbone interact. energy: -0.020 local terms energy: -87.521614 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -199.516361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.516361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.516361 (E_RNA) where: Base-Base interactions energy: -124.149 where: short stacking energy: -58.002 Base-Backbone interact. energy: -0.073 local terms energy: -75.294268 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -178.859357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.859357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.859357 (E_RNA) where: Base-Base interactions energy: -109.296 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.215 local terms energy: -69.348726 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -182.179726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.179726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.179726 (E_RNA) where: Base-Base interactions energy: -117.638 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.335 local terms energy: -64.205988 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -97.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012961 (E_RNA) where: Base-Base interactions energy: -32.343 where: short stacking energy: -26.974 Base-Backbone interact. energy: -1.538 local terms energy: -63.131947 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.415 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -90.124118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.124118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.124118 (E_RNA) where: Base-Base interactions energy: -22.049 where: short stacking energy: -20.579 Base-Backbone interact. energy: -0.538 local terms energy: -67.536404 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -317.422250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.422250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.422250 (E_RNA) where: Base-Base interactions energy: -214.459 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.801 local terms energy: -102.162054 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -25.268 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -316.079084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.079084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.079084 (E_RNA) where: Base-Base interactions energy: -216.352 where: short stacking energy: -86.772 Base-Backbone interact. energy: -1.269 local terms energy: -98.457949 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -291.568251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.568251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.568251 (E_RNA) where: Base-Base interactions energy: -198.152 where: short stacking energy: -85.893 Base-Backbone interact. energy: -0.081 local terms energy: -93.335746 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -297.167097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.167097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.167097 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -88.222 Base-Backbone interact. energy: -0.738 local terms energy: -89.983767 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -279.979690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979690 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.691 local terms energy: -93.639942 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -217.304371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.304371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.304371 (E_RNA) where: Base-Base interactions energy: -139.509 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.419 local terms energy: -77.376049 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -10.347 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -215.106865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.106865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.106865 (E_RNA) where: Base-Base interactions energy: -130.914 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.001 local terms energy: -84.191986 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -191.141746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.141746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.141746 (E_RNA) where: Base-Base interactions energy: -118.501 where: short stacking energy: -43.697 Base-Backbone interact. energy: -0.811 local terms energy: -71.829359 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -8.054 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -99.406930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.406930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.406930 (E_RNA) where: Base-Base interactions energy: -42.372 where: short stacking energy: -36.760 Base-Backbone interact. energy: -1.382 local terms energy: -55.653052 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -1.112 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: 344 Temperature: 1.350000 Total energy: -110.292687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.292687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.292687 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.008 local terms energy: -67.519608 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -12.690 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -321.874590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.874590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.874590 (E_RNA) where: Base-Base interactions energy: -216.487 where: short stacking energy: -91.807 Base-Backbone interact. energy: -1.400 local terms energy: -103.987224 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -309.465080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.465080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.465080 (E_RNA) where: Base-Base interactions energy: -210.173 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.106 local terms energy: -99.186422 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -303.552623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552623 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -87.733 Base-Backbone interact. energy: -1.111 local terms energy: -87.654799 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.277 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -295.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408872 (E_RNA) where: Base-Base interactions energy: -197.843 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.001 local terms energy: -97.564963 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -25.010 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: 345 Temperature: 1.100000 Total energy: -290.715515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.715515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.715515 (E_RNA) where: Base-Base interactions energy: -204.311 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.735 local terms energy: -85.669834 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -230.217632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.217632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.217632 (E_RNA) where: Base-Base interactions energy: -150.625 where: short stacking energy: -71.283 Base-Backbone interact. energy: -0.057 local terms energy: -79.536120 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -203.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.845396 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -61.454 Base-Backbone interact. energy: -0.008 local terms energy: -78.198957 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -11.511 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -178.909118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.909118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.909118 (E_RNA) where: Base-Base interactions energy: -108.240 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.368 local terms energy: -70.300669 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -103.689645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.689645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.689645 (E_RNA) where: Base-Base interactions energy: -43.559 where: short stacking energy: -40.531 Base-Backbone interact. energy: 0.737 local terms energy: -60.867622 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -3.376 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -99.975125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.975125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.975125 (E_RNA) where: Base-Base interactions energy: -36.670 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.218 local terms energy: -63.086704 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -321.791347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.791347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.791347 (E_RNA) where: Base-Base interactions energy: -213.861 where: short stacking energy: -90.700 Base-Backbone interact. energy: -1.414 local terms energy: -106.515939 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -314.701583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.701583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.701583 (E_RNA) where: Base-Base interactions energy: -217.331 where: short stacking energy: -91.998 Base-Backbone interact. energy: -0.586 local terms energy: -96.783954 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -303.333460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.333460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.333460 (E_RNA) where: Base-Base interactions energy: -218.074 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.656 local terms energy: -84.603771 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -22.054 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -291.066181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.066181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.066181 (E_RNA) where: Base-Base interactions energy: -197.072 where: short stacking energy: -86.889 Base-Backbone interact. energy: -0.630 local terms energy: -93.364960 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -293.722097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.722097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.722097 (E_RNA) where: Base-Base interactions energy: -208.463 where: short stacking energy: -85.421 Base-Backbone interact. energy: 4.607 local terms energy: -89.866128 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -220.330191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.330191 (E_RNA) where: Base-Base interactions energy: -150.467 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.033 local terms energy: -69.830647 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -9.686 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -209.239037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.239037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.239037 (E_RNA) where: Base-Base interactions energy: -134.082 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.037 local terms energy: -75.119517 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -188.171870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171870 (E_RNA) where: Base-Base interactions energy: -119.730 where: short stacking energy: -60.040 Base-Backbone interact. energy: -0.071 local terms energy: -68.371342 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -103.913109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.913109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.913109 (E_RNA) where: Base-Base interactions energy: -50.227 where: short stacking energy: -25.906 Base-Backbone interact. energy: -0.452 local terms energy: -53.233501 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -99.096412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.096412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.096412 (E_RNA) where: Base-Base interactions energy: -33.683 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.110 local terms energy: -65.303315 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -7.391 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -307.215853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.215853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.215853 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.647 local terms energy: -99.568575 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -314.223379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.223379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.223379 (E_RNA) where: Base-Base interactions energy: -208.468 where: short stacking energy: -84.298 Base-Backbone interact. energy: -0.049 local terms energy: -105.705931 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -300.673432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.673432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.673432 (E_RNA) where: Base-Base interactions energy: -203.999 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.414 local terms energy: -96.260949 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -301.084456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.084456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.084456 (E_RNA) where: Base-Base interactions energy: -205.148 where: short stacking energy: -89.157 Base-Backbone interact. energy: -0.408 local terms energy: -95.528449 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -289.657788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.657788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.657788 (E_RNA) where: Base-Base interactions energy: -204.369 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.957 local terms energy: -84.331676 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -215.431483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.431483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.431483 (E_RNA) where: Base-Base interactions energy: -139.408 where: short stacking energy: -62.852 Base-Backbone interact. energy: -0.326 local terms energy: -75.696697 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -17.734 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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -211.391979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.391979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.391979 (E_RNA) where: Base-Base interactions energy: -131.512 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.081 local terms energy: -79.798990 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -179.057186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.057186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.057186 (E_RNA) where: Base-Base interactions energy: -109.831 where: short stacking energy: -50.769 Base-Backbone interact. energy: -0.181 local terms energy: -69.045039 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -10.083 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -102.860255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.860255 (E_RNA) where: Base-Base interactions energy: -36.497 where: short stacking energy: -36.403 Base-Backbone interact. energy: -0.524 local terms energy: -65.839132 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -5.753 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -94.240099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.240099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.240099 (E_RNA) where: Base-Base interactions energy: -34.987 where: short stacking energy: -24.142 Base-Backbone interact. energy: 2.656 local terms energy: -61.908637 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -317.434820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.434820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.434820 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.181 local terms energy: -101.422490 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -317.910935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.910935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.910935 (E_RNA) where: Base-Base interactions energy: -225.318 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.382 local terms energy: -92.211040 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -27.177 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -299.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.378572 (E_RNA) where: Base-Base interactions energy: -201.983 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.614 local terms energy: -96.781108 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -20.493 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -291.910797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.910797 (E_RNA) where: Base-Base interactions energy: -206.028 where: short stacking energy: -82.778 Base-Backbone interact. energy: 0.448 local terms energy: -86.330980 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -23.933 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -261.381397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.381397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381397 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -72.800 Base-Backbone interact. energy: -0.205 local terms energy: -85.695556 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -227.319545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.319545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.319545 (E_RNA) where: Base-Base interactions energy: -148.375 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.074 local terms energy: -78.870952 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -185.728866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.728866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.728866 (E_RNA) where: Base-Base interactions energy: -115.199 where: short stacking energy: -57.417 Base-Backbone interact. energy: -0.227 local terms energy: -70.302755 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -13.340 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -226.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.825037 (E_RNA) where: Base-Base interactions energy: -148.424 where: short stacking energy: -74.554 Base-Backbone interact. energy: 0.470 local terms energy: -78.870537 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -165.391191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.391191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.391191 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -52.119 Base-Backbone interact. energy: -0.254 local terms energy: -67.618443 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -88.947989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.947989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.947989 (E_RNA) where: Base-Base interactions energy: -28.622 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.863 local terms energy: -59.462476 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -6.537 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: 349 Temperature: 0.900000 Total energy: -314.473916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.473916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.473916 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.182 local terms energy: -96.897783 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -11.414 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -307.520945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.520945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.520945 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -85.723 Base-Backbone interact. energy: 2.642 local terms energy: -96.928805 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -312.635897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.635897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.635897 (E_RNA) where: Base-Base interactions energy: -211.363 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.013 local terms energy: -101.259875 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -268.983445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.983445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.983445 (E_RNA) where: Base-Base interactions energy: -184.007 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.066 local terms energy: -84.909812 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -276.322335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.322335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.322335 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.509 local terms energy: -83.557983 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -202.159255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.159255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.159255 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -55.338 Base-Backbone interact. energy: 0.678 local terms energy: -72.438872 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -226.582019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.582019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.582019 (E_RNA) where: Base-Base interactions energy: -149.536 where: short stacking energy: -63.665 Base-Backbone interact. energy: -0.559 local terms energy: -76.487048 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -228.415956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.415956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.415956 (E_RNA) where: Base-Base interactions energy: -145.210 where: short stacking energy: -73.486 Base-Backbone interact. energy: -0.800 local terms energy: -82.405988 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -16.065 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -171.930294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.930294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.930294 (E_RNA) where: Base-Base interactions energy: -97.653 where: short stacking energy: -45.713 Base-Backbone interact. energy: -1.001 local terms energy: -73.276623 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -14.483 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: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -95.449061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.449061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.449061 (E_RNA) where: Base-Base interactions energy: -34.839 where: short stacking energy: -34.839 Base-Backbone interact. energy: 1.991 local terms energy: -62.601148 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -311.267856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.267856 (E_RNA) where: Base-Base interactions energy: -213.763 where: short stacking energy: -84.840 Base-Backbone interact. energy: -0.248 local terms energy: -97.256258 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -305.419199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.419199 (E_RNA) where: Base-Base interactions energy: -211.384 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.299 local terms energy: -93.735975 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -309.151022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.151022 (E_RNA) where: Base-Base interactions energy: -214.794 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.006 local terms energy: -94.350414 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -27.483 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -283.863223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.863223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.863223 (E_RNA) where: Base-Base interactions energy: -194.811 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.358 local terms energy: -88.693880 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -292.740966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.740966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.740966 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.085 local terms energy: -99.960560 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -193.702360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.702360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.702360 (E_RNA) where: Base-Base interactions energy: -119.181 where: short stacking energy: -67.970 Base-Backbone interact. energy: 0.890 local terms energy: -75.411660 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -213.080880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.080880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.080880 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -60.697 Base-Backbone interact. energy: -1.653 local terms energy: -87.538883 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -199.247512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.247512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.247512 (E_RNA) where: Base-Base interactions energy: -131.778 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.171 local terms energy: -67.298458 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -15.861 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -156.400329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.400329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.400329 (E_RNA) where: Base-Base interactions energy: -92.803 where: short stacking energy: -42.300 Base-Backbone interact. energy: -0.060 local terms energy: -63.537856 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -97.475692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.475692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.475692 (E_RNA) where: Base-Base interactions energy: -34.356 where: short stacking energy: -34.356 Base-Backbone interact. energy: -0.192 local terms energy: -62.927746 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -310.947453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.947453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.947453 (E_RNA) where: Base-Base interactions energy: -213.504 where: short stacking energy: -88.718 Base-Backbone interact. energy: -0.354 local terms energy: -97.089276 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -309.440636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.440636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.440636 (E_RNA) where: Base-Base interactions energy: -217.286 where: short stacking energy: -92.531 Base-Backbone interact. energy: -1.027 local terms energy: -91.127637 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -303.271352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.271352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.271352 (E_RNA) where: Base-Base interactions energy: -205.348 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.061 local terms energy: -97.862044 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -23.458 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -284.009536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.009536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.009536 (E_RNA) where: Base-Base interactions energy: -188.334 where: short stacking energy: -85.146 Base-Backbone interact. energy: -0.754 local terms energy: -94.921187 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -24.060 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: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -290.913298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.913298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.913298 (E_RNA) where: Base-Base interactions energy: -196.952 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.445 local terms energy: -93.515619 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -21.683 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -239.752967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.752967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.752967 (E_RNA) where: Base-Base interactions energy: -167.129 where: short stacking energy: -76.379 Base-Backbone interact. energy: 0.918 local terms energy: -73.542048 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -23.052 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -201.171929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.171929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.171929 (E_RNA) where: Base-Base interactions energy: -122.222 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.088 local terms energy: -78.862230 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -171.928326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.928326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.928326 (E_RNA) where: Base-Base interactions energy: -104.258 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.518 local terms energy: -67.153160 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -7.953 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -195.704456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.704456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.704456 (E_RNA) where: Base-Base interactions energy: -125.268 where: short stacking energy: -47.166 Base-Backbone interact. energy: 1.536 local terms energy: -71.971818 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -107.367265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.367265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.367265 (E_RNA) where: Base-Base interactions energy: -47.521 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.035 local terms energy: -59.811264 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -14.470 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -313.940850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.940850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.940850 (E_RNA) where: Base-Base interactions energy: -220.554 where: short stacking energy: -87.030 Base-Backbone interact. energy: -2.226 local terms energy: -91.160184 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -312.156868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.156868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.156868 (E_RNA) where: Base-Base interactions energy: -211.210 where: short stacking energy: -85.728 Base-Backbone interact. energy: -2.499 local terms energy: -98.447886 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -302.742419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.742419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.742419 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -85.279 Base-Backbone interact. energy: -1.000 local terms energy: -93.898947 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -302.895774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.895774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.895774 (E_RNA) where: Base-Base interactions energy: -207.354 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.734 local terms energy: -94.808302 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -267.910732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.910732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.910732 (E_RNA) where: Base-Base interactions energy: -175.341 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.006 local terms energy: -92.563536 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -23.177 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -228.269560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.269560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.269560 (E_RNA) where: Base-Base interactions energy: -152.329 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.169 local terms energy: -75.771448 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -17.433 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -187.533840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.533840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.533840 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.149 local terms energy: -74.016968 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -220.049531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.049531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.049531 (E_RNA) where: Base-Base interactions energy: -144.436 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.094 local terms energy: -75.519740 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -105.654214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.654214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.654214 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -43.856 Base-Backbone interact. energy: 0.493 local terms energy: -57.384979 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -184.060853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.060853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.060853 (E_RNA) where: Base-Base interactions energy: -127.737 where: short stacking energy: -55.112 Base-Backbone interact. energy: 0.042 local terms energy: -56.365245 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -307.725193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.725193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.725193 (E_RNA) where: Base-Base interactions energy: -212.557 where: short stacking energy: -77.270 Base-Backbone interact. energy: -0.734 local terms energy: -94.434436 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -308.832953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.832953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.832953 (E_RNA) where: Base-Base interactions energy: -213.442 where: short stacking energy: -91.405 Base-Backbone interact. energy: -0.059 local terms energy: -95.331558 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -289.955594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.955594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.955594 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.017 local terms energy: -93.986009 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -9.006 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -300.124590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.124590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.124590 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.442 local terms energy: -91.036813 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -26.135 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: 353 Temperature: 1.100000 Total energy: -268.671799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.671799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.671799 (E_RNA) where: Base-Base interactions energy: -186.844 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.606 local terms energy: -81.221487 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.056 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -210.276127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.276127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.276127 (E_RNA) where: Base-Base interactions energy: -132.314 where: short stacking energy: -69.627 Base-Backbone interact. energy: -1.356 local terms energy: -76.606219 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -165.673400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.673400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.673400 (E_RNA) where: Base-Base interactions energy: -98.327 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.220 local terms energy: -67.125555 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -204.656802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.656802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.656802 (E_RNA) where: Base-Base interactions energy: -123.296 where: short stacking energy: -59.324 Base-Backbone interact. energy: -1.160 local terms energy: -80.200364 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -97.045190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.045190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.045190 (E_RNA) where: Base-Base interactions energy: -41.957 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.641 local terms energy: -54.447381 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -13.259 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -154.997536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.997536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.997536 (E_RNA) where: Base-Base interactions energy: -103.850 where: short stacking energy: -41.812 Base-Backbone interact. energy: 0.226 local terms energy: -51.372838 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -316.057660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.057660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.057660 (E_RNA) where: Base-Base interactions energy: -210.100 where: short stacking energy: -90.037 Base-Backbone interact. energy: -2.735 local terms energy: -103.223150 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -298.331198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.331198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.331198 (E_RNA) where: Base-Base interactions energy: -198.085 where: short stacking energy: -82.078 Base-Backbone interact. energy: 1.076 local terms energy: -101.321932 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -300.100908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.100908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.100908 (E_RNA) where: Base-Base interactions energy: -204.894 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.362 local terms energy: -94.844478 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -279.576972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.576972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.576972 (E_RNA) where: Base-Base interactions energy: -193.434 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.824 local terms energy: -85.318993 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -23.805 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -266.021074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.021074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.021074 (E_RNA) where: Base-Base interactions energy: -187.191 where: short stacking energy: -68.520 Base-Backbone interact. energy: -1.602 local terms energy: -77.228542 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -230.842953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.842953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.842953 (E_RNA) where: Base-Base interactions energy: -152.024 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.161 local terms energy: -78.658248 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -17.675 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -209.793599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.793599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793599 (E_RNA) where: Base-Base interactions energy: -142.833 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.484 local terms energy: -66.476662 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -7.672 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -182.411931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.411931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.411931 (E_RNA) where: Base-Base interactions energy: -107.223 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.162 local terms energy: -75.026671 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -13.073 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: 354 Temperature: 1.300000 Total energy: -156.848849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.848849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.848849 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -37.651 Base-Backbone interact. energy: -0.147 local terms energy: -72.554054 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -99.462468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.462468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.462468 (E_RNA) where: Base-Base interactions energy: -35.335 where: short stacking energy: -34.811 Base-Backbone interact. energy: -0.022 local terms energy: -64.105141 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -316.094700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.094700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.094700 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.031 local terms energy: -98.038919 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -313.062786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.062786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.062786 (E_RNA) where: Base-Base interactions energy: -216.706 where: short stacking energy: -85.314 Base-Backbone interact. energy: -1.170 local terms energy: -95.187223 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -302.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.910998 (E_RNA) where: Base-Base interactions energy: -203.767 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.429 local terms energy: -98.714573 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -277.167919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.167919 (E_RNA) where: Base-Base interactions energy: -182.095 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.168 local terms energy: -94.905367 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -304.570844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.570844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.570844 (E_RNA) where: Base-Base interactions energy: -211.095 where: short stacking energy: -94.578 Base-Backbone interact. energy: -0.986 local terms energy: -92.489353 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -243.051805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.051805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.051805 (E_RNA) where: Base-Base interactions energy: -156.482 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.013 local terms energy: -86.556306 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -214.213840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.213840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.213840 (E_RNA) where: Base-Base interactions energy: -138.001 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.098 local terms energy: -76.114647 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -197.898151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.898151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.898151 (E_RNA) where: Base-Base interactions energy: -121.799 where: short stacking energy: -55.606 Base-Backbone interact. energy: -0.356 local terms energy: -75.742594 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -217.868524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.868524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.868524 (E_RNA) where: Base-Base interactions energy: -135.288 where: short stacking energy: -63.892 Base-Backbone interact. energy: -0.618 local terms energy: -81.961651 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -100.788913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.788913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.788913 (E_RNA) where: Base-Base interactions energy: -36.438 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.021 local terms energy: -64.329295 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.280 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -313.016850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.016850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.016850 (E_RNA) where: Base-Base interactions energy: -217.316 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.082 local terms energy: -95.618743 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -27.148 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -322.883701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.883701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.883701 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.723 local terms energy: -93.127355 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -314.607575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.607575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.607575 (E_RNA) where: Base-Base interactions energy: -212.844 where: short stacking energy: -92.126 Base-Backbone interact. energy: -1.015 local terms energy: -100.748735 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -286.078927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.078927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.078927 (E_RNA) where: Base-Base interactions energy: -200.176 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.599 local terms energy: -85.304278 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -286.499436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.499436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.499436 (E_RNA) where: Base-Base interactions energy: -202.103 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.657 local terms energy: -83.739618 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -231.938716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.938716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.938716 (E_RNA) where: Base-Base interactions energy: -149.170 where: short stacking energy: -68.148 Base-Backbone interact. energy: 1.100 local terms energy: -83.868525 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -15.740 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -220.348777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.348777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.348777 (E_RNA) where: Base-Base interactions energy: -133.243 where: short stacking energy: -60.032 Base-Backbone interact. energy: -0.274 local terms energy: -86.832291 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -181.719049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.719049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.719049 (E_RNA) where: Base-Base interactions energy: -109.712 where: short stacking energy: -49.208 Base-Backbone interact. energy: -0.207 local terms energy: -71.799723 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -186.956624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.956624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.956624 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.924 local terms energy: -68.018366 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -104.188162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188162 (E_RNA) where: Base-Base interactions energy: -33.133 where: short stacking energy: -32.375 Base-Backbone interact. energy: -0.165 local terms energy: -70.890456 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -313.783209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.783209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.783209 (E_RNA) where: Base-Base interactions energy: -214.915 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.239 local terms energy: -98.629241 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -316.324371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.324371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.324371 (E_RNA) where: Base-Base interactions energy: -221.364 where: short stacking energy: -86.531 Base-Backbone interact. energy: -0.623 local terms energy: -94.337144 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -313.555550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.555550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.555550 (E_RNA) where: Base-Base interactions energy: -223.253 where: short stacking energy: -87.920 Base-Backbone interact. energy: -0.006 local terms energy: -90.296646 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -298.435452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.435452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.435452 (E_RNA) where: Base-Base interactions energy: -199.785 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.744 local terms energy: -97.906751 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -286.153020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.153020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.153020 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.384 local terms energy: -86.224290 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -234.892504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.892504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.892504 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.050 local terms energy: -80.909944 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -20.765 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -226.826621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.826621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.826621 (E_RNA) where: Base-Base interactions energy: -150.631 where: short stacking energy: -68.490 Base-Backbone interact. energy: -0.029 local terms energy: -76.166388 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -207.937489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.937489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.937489 (E_RNA) where: Base-Base interactions energy: -137.784 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.393 local terms energy: -69.759937 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -177.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.503574 (E_RNA) where: Base-Base interactions energy: -104.994 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.095 local terms energy: -72.414377 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -7.769 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -95.197985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.197985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.197985 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -25.810 Base-Backbone interact. energy: 0.449 local terms energy: -56.532265 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -313.132997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.132997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.132997 (E_RNA) where: Base-Base interactions energy: -213.087 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.403 local terms energy: -99.643117 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -27.613 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -311.863596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.863596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.863596 (E_RNA) where: Base-Base interactions energy: -216.439 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.370 local terms energy: -95.054548 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -25.903 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -302.011898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.011898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.011898 (E_RNA) where: Base-Base interactions energy: -213.510 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.012 local terms energy: -88.489877 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -14.367 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -302.305284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.305284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.305284 (E_RNA) where: Base-Base interactions energy: -211.974 where: short stacking energy: -90.186 Base-Backbone interact. energy: -1.294 local terms energy: -89.037418 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -292.414093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.414093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.414093 (E_RNA) where: Base-Base interactions energy: -197.891 where: short stacking energy: -80.627 Base-Backbone interact. energy: -0.432 local terms energy: -94.090416 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -24.704 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -241.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.403948 (E_RNA) where: Base-Base interactions energy: -158.324 where: short stacking energy: -77.447 Base-Backbone interact. energy: -0.310 local terms energy: -82.769460 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -14.369 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -230.995264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.995264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.995264 (E_RNA) where: Base-Base interactions energy: -148.860 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.106 local terms energy: -82.029595 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -11.067 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -197.680062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.680062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.680062 (E_RNA) where: Base-Base interactions energy: -115.896 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.172 local terms energy: -81.612216 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -177.280549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.280549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.280549 (E_RNA) where: Base-Base interactions energy: -103.492 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.129 local terms energy: -73.660127 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -14.254 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -92.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.518249 (E_RNA) where: Base-Base interactions energy: -24.830 where: short stacking energy: -21.393 Base-Backbone interact. energy: -0.412 local terms energy: -67.276530 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -313.408109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.408109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.408109 (E_RNA) where: Base-Base interactions energy: -209.143 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.909 local terms energy: -103.356009 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -27.880 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -312.988651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.988651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.988651 (E_RNA) where: Base-Base interactions energy: -218.682 where: short stacking energy: -92.180 Base-Backbone interact. energy: -1.184 local terms energy: -93.122224 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.244 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -303.191657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.191657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.191657 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.081 local terms energy: -100.326594 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -303.466413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.466413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.466413 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.014 local terms energy: -92.769805 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -26.219 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -289.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.550992 (E_RNA) where: Base-Base interactions energy: -191.860 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.007 local terms energy: -97.683519 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -218.853640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.853640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.853640 (E_RNA) where: Base-Base interactions energy: -139.678 where: short stacking energy: -63.215 Base-Backbone interact. energy: -0.714 local terms energy: -78.461985 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -235.070464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.070464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.070464 (E_RNA) where: Base-Base interactions energy: -148.471 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.143 local terms energy: -86.456766 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -177.893705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.893705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.893705 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -62.672 Base-Backbone interact. energy: -0.356 local terms energy: -70.427162 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -10.847 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -177.291073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.291073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.291073 (E_RNA) where: Base-Base interactions energy: -98.434 where: short stacking energy: -45.190 Base-Backbone interact. energy: -0.119 local terms energy: -78.738125 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -89.354064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.354064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.354064 (E_RNA) where: Base-Base interactions energy: -26.662 where: short stacking energy: -26.662 Base-Backbone interact. energy: -0.198 local terms energy: -62.494369 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -9.539 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -320.840030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.840030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.840030 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -94.979 Base-Backbone interact. energy: -0.767 local terms energy: -99.284138 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -316.525662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.525662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.525662 (E_RNA) where: Base-Base interactions energy: -215.972 where: short stacking energy: -93.738 Base-Backbone interact. energy: -1.064 local terms energy: -99.488689 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -303.701789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.701789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.701789 (E_RNA) where: Base-Base interactions energy: -207.585 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.759 local terms energy: -95.357975 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -298.125890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.125890 (E_RNA) where: Base-Base interactions energy: -207.075 where: short stacking energy: -80.829 Base-Backbone interact. energy: -0.335 local terms energy: -90.716301 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -287.253780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.253780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.253780 (E_RNA) where: Base-Base interactions energy: -191.565 where: short stacking energy: -81.889 Base-Backbone interact. energy: -1.777 local terms energy: -93.911287 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -246.461391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.461391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.461391 (E_RNA) where: Base-Base interactions energy: -158.977 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.205 local terms energy: -87.279893 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -19.140 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -204.993532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.993532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.993532 (E_RNA) where: Base-Base interactions energy: -134.463 where: short stacking energy: -65.951 Base-Backbone interact. energy: -0.170 local terms energy: -70.361064 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -211.470127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.470127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470127 (E_RNA) where: Base-Base interactions energy: -133.110 where: short stacking energy: -68.103 Base-Backbone interact. energy: -0.510 local terms energy: -77.849888 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -19.593 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -196.040852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.040852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.040852 (E_RNA) where: Base-Base interactions energy: -126.037 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.243 local terms energy: -69.760576 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -20.809 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -98.617994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.617994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.617994 (E_RNA) where: Base-Base interactions energy: -34.874 where: short stacking energy: -34.669 Base-Backbone interact. energy: -0.051 local terms energy: -63.692954 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -318.272857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.272857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.272857 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -84.655 Base-Backbone interact. energy: -2.045 local terms energy: -103.720177 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -314.360078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.360078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360078 (E_RNA) where: Base-Base interactions energy: -216.189 where: short stacking energy: -96.334 Base-Backbone interact. energy: -0.244 local terms energy: -97.926369 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -304.898351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.898351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.898351 (E_RNA) where: Base-Base interactions energy: -205.541 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.487 local terms energy: -98.870476 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -28.680 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -297.271369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.271369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.271369 (E_RNA) where: Base-Base interactions energy: -207.751 where: short stacking energy: -89.469 Base-Backbone interact. energy: -0.421 local terms energy: -89.099335 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -21.708 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: 361 Temperature: 1.100000 Total energy: -302.348141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.348141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.348141 (E_RNA) where: Base-Base interactions energy: -212.974 where: short stacking energy: -84.098 Base-Backbone interact. energy: -0.855 local terms energy: -88.518923 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -223.231909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.231909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.231909 (E_RNA) where: Base-Base interactions energy: -137.082 where: short stacking energy: -67.776 Base-Backbone interact. energy: -0.075 local terms energy: -86.074916 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -206.714736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.714736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.714736 (E_RNA) where: Base-Base interactions energy: -136.132 where: short stacking energy: -56.864 Base-Backbone interact. energy: 0.931 local terms energy: -71.513646 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -241.526468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.526468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.526468 (E_RNA) where: Base-Base interactions energy: -160.519 where: short stacking energy: -73.385 Base-Backbone interact. energy: -0.013 local terms energy: -80.995045 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.091 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -175.457509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.457509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.457509 (E_RNA) where: Base-Base interactions energy: -104.860 where: short stacking energy: -54.851 Base-Backbone interact. energy: 0.768 local terms energy: -71.365261 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -10.352 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -94.175983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.175983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.175983 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -38.680 Base-Backbone interact. energy: -0.044 local terms energy: -52.880727 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -318.023353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.023353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.023353 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.665 local terms energy: -98.199864 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -298.310025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.310025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.310025 (E_RNA) where: Base-Base interactions energy: -209.763 where: short stacking energy: -78.146 Base-Backbone interact. energy: -1.215 local terms energy: -87.331910 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -22.238 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -297.796361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.796361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.796361 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -85.432 Base-Backbone interact. energy: 1.228 local terms energy: -98.860293 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -283.582518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.582518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.582518 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -88.314 Base-Backbone interact. energy: 1.682 local terms energy: -89.781683 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -294.011944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.011944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.011944 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -84.500 Base-Backbone interact. energy: -1.096 local terms energy: -89.080429 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -243.152393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.152393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.152393 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -78.601 Base-Backbone interact. energy: 0.355 local terms energy: -84.354607 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -22.984 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: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -279.383896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.383896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.383896 (E_RNA) where: Base-Base interactions energy: -199.247 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.556 local terms energy: -79.580755 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -209.814794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814794 (E_RNA) where: Base-Base interactions energy: -137.892 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.472 local terms energy: -71.450996 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -171.512373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.512373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.512373 (E_RNA) where: Base-Base interactions energy: -101.999 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.124 local terms energy: -69.390095 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -107.640853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.640853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.640853 (E_RNA) where: Base-Base interactions energy: -38.788 where: short stacking energy: -34.004 Base-Backbone interact. energy: 2.111 local terms energy: -70.963902 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -316.931257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.931257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.931257 (E_RNA) where: Base-Base interactions energy: -216.386 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.002 local terms energy: -100.543099 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -299.590159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.590159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.590159 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.141 local terms energy: -96.807096 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -307.208146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.208146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.208146 (E_RNA) where: Base-Base interactions energy: -211.279 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.001 local terms energy: -95.928062 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -24.485 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -297.232826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.232826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.232826 (E_RNA) where: Base-Base interactions energy: -199.088 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.960 local terms energy: -97.184880 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -299.937078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.937078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.937078 (E_RNA) where: Base-Base interactions energy: -207.379 where: short stacking energy: -92.440 Base-Backbone interact. energy: -0.993 local terms energy: -91.565229 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -268.843662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843662 (E_RNA) where: Base-Base interactions energy: -181.464 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.506 local terms energy: -86.874173 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -231.384824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.384824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.384824 (E_RNA) where: Base-Base interactions energy: -158.345 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.410 local terms energy: -72.630273 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -216.611496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.611496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611496 (E_RNA) where: Base-Base interactions energy: -141.584 where: short stacking energy: -59.969 Base-Backbone interact. energy: -0.230 local terms energy: -74.797641 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -156.983080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.983080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.983080 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -48.762 Base-Backbone interact. energy: -1.644 local terms energy: -50.158198 where: bonds (distance) C4'-P energy: -4.723 bonds (distance) P-C4' energy: -8.433 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -5.767 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: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -94.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.772470 (E_RNA) where: Base-Base interactions energy: -30.903 where: short stacking energy: -24.310 Base-Backbone interact. energy: 0.419 local terms energy: -64.288442 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -314.978833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.978833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.978833 (E_RNA) where: Base-Base interactions energy: -217.640 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.490 local terms energy: -96.848714 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -323.594115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.594115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.594115 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -90.946 Base-Backbone interact. energy: -1.979 local terms energy: -93.716211 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -308.485757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.485757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.485757 (E_RNA) where: Base-Base interactions energy: -209.361 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.241 local terms energy: -98.883804 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -26.841 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -287.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.079080 (E_RNA) where: Base-Base interactions energy: -195.712 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.478 local terms energy: -90.889332 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -283.985252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.985252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.985252 (E_RNA) where: Base-Base interactions energy: -193.059 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.089 local terms energy: -90.837060 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -21.879 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -292.614306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.614306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.614306 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.121 local terms energy: -86.485719 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -24.028 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -185.465294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.465294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.465294 (E_RNA) where: Base-Base interactions energy: -113.621 where: short stacking energy: -59.491 Base-Backbone interact. energy: 0.741 local terms energy: -72.584990 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -13.024 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -225.502467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.502467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.502467 (E_RNA) where: Base-Base interactions energy: -143.399 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.642 local terms energy: -81.462240 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -14.331 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -103.177821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.177821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.177821 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -28.320 Base-Backbone interact. energy: -0.092 local terms energy: -54.331461 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -1.737 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -163.003440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.003440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.003440 (E_RNA) where: Base-Base interactions energy: -96.098 where: short stacking energy: -44.880 Base-Backbone interact. energy: -1.177 local terms energy: -65.728127 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -311.731283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.731283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731283 (E_RNA) where: Base-Base interactions energy: -209.595 where: short stacking energy: -96.285 Base-Backbone interact. energy: 0.426 local terms energy: -102.561745 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -308.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.702129 (E_RNA) where: Base-Base interactions energy: -212.282 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.628 local terms energy: -95.791935 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -306.806482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.806482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.806482 (E_RNA) where: Base-Base interactions energy: -214.173 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.584 local terms energy: -92.048814 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -286.960915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.960915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.960915 (E_RNA) where: Base-Base interactions energy: -201.776 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.944 local terms energy: -84.240691 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -295.959776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.959776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.959776 (E_RNA) where: Base-Base interactions energy: -206.573 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.902 local terms energy: -88.484605 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -279.653116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.653116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.653116 (E_RNA) where: Base-Base interactions energy: -192.965 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.801 local terms energy: -85.887213 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -181.688953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.688953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.688953 (E_RNA) where: Base-Base interactions energy: -103.540 where: short stacking energy: -55.918 Base-Backbone interact. energy: 0.408 local terms energy: -78.557759 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -216.769169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.769169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.769169 (E_RNA) where: Base-Base interactions energy: -139.640 where: short stacking energy: -70.255 Base-Backbone interact. energy: -0.225 local terms energy: -76.904580 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -18.859 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -111.357725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.357725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.357725 (E_RNA) where: Base-Base interactions energy: -47.466 where: short stacking energy: -35.120 Base-Backbone interact. energy: -0.386 local terms energy: -63.505579 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -148.784724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.784724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.784724 (E_RNA) where: Base-Base interactions energy: -92.918 where: short stacking energy: -44.172 Base-Backbone interact. energy: -0.309 local terms energy: -55.557433 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -315.623541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.623541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.623541 (E_RNA) where: Base-Base interactions energy: -213.592 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.566 local terms energy: -101.465740 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -306.678741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.678741 (E_RNA) where: Base-Base interactions energy: -211.392 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.461 local terms energy: -94.825997 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -27.455 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -317.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.721164 (E_RNA) where: Base-Base interactions energy: -228.411 where: short stacking energy: -83.014 Base-Backbone interact. energy: -0.919 local terms energy: -88.391313 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -303.769435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.769435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.769435 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.833 local terms energy: -89.240410 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -24.689 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -289.765978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.765978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.765978 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -75.653 Base-Backbone interact. energy: -0.933 local terms energy: -94.035629 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -279.646187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.646187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.646187 (E_RNA) where: Base-Base interactions energy: -191.790 where: short stacking energy: -82.582 Base-Backbone interact. energy: -1.894 local terms energy: -85.962588 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -221.308640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.308640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.308640 (E_RNA) where: Base-Base interactions energy: -147.141 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.374 local terms energy: -73.793218 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -17.247 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -171.244348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.244348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.244348 (E_RNA) where: Base-Base interactions energy: -108.443 where: short stacking energy: -52.091 Base-Backbone interact. energy: -0.064 local terms energy: -62.737123 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -12.832 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -130.240371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.240371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.240371 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -30.645 Base-Backbone interact. energy: -0.446 local terms energy: -60.491652 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -101.385768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.385768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.385768 (E_RNA) where: Base-Base interactions energy: -37.985 where: short stacking energy: -37.985 Base-Backbone interact. energy: -0.026 local terms energy: -63.375456 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -9.779 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -306.690967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.690967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.690967 (E_RNA) where: Base-Base interactions energy: -209.095 where: short stacking energy: -99.094 Base-Backbone interact. energy: -0.025 local terms energy: -97.571136 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -320.445894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.445894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.445894 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -95.151 Base-Backbone interact. energy: -1.910 local terms energy: -101.812679 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -297.817827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.817827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.817827 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -85.331 Base-Backbone interact. energy: -0.001 local terms energy: -97.611981 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -26.699 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -299.935862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.935862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.935862 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.070 local terms energy: -96.144433 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -27.655 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -299.164184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.164184 (E_RNA) where: Base-Base interactions energy: -198.655 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.261 local terms energy: -100.248237 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -281.615714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.615714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.615714 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.089 local terms energy: -91.193704 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -238.629958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.629958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.629958 (E_RNA) where: Base-Base interactions energy: -157.826 where: short stacking energy: -82.303 Base-Backbone interact. energy: 3.310 local terms energy: -84.113522 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -185.948441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.948441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.948441 (E_RNA) where: Base-Base interactions energy: -110.405 where: short stacking energy: -58.710 Base-Backbone interact. energy: -0.199 local terms energy: -75.344792 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -94.014461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.014461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.014461 (E_RNA) where: Base-Base interactions energy: -40.190 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.290 local terms energy: -53.534358 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -102.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.625698 (E_RNA) where: Base-Base interactions energy: -34.397 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.679 local terms energy: -67.549972 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -318.390681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.390681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.390681 (E_RNA) where: Base-Base interactions energy: -220.653 where: short stacking energy: -91.494 Base-Backbone interact. energy: -0.753 local terms energy: -96.984998 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -308.509555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.509555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.509555 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.616 local terms energy: -105.643168 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -304.480490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.480490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.480490 (E_RNA) where: Base-Base interactions energy: -208.978 where: short stacking energy: -84.733 Base-Backbone interact. energy: -1.608 local terms energy: -93.894249 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -293.210729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.210729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.210729 (E_RNA) where: Base-Base interactions energy: -199.446 where: short stacking energy: -84.411 Base-Backbone interact. energy: -1.586 local terms energy: -92.178452 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -258.566694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.566694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.566694 (E_RNA) where: Base-Base interactions energy: -171.226 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.081 local terms energy: -87.260293 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -10.704 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: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -268.766751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.766751 (E_RNA) where: Base-Base interactions energy: -173.121 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.768 local terms energy: -94.878212 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -21.830 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -229.283638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.283638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.283638 (E_RNA) where: Base-Base interactions energy: -151.505 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.199 local terms energy: -77.579378 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -14.069 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: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -177.496593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.496593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.496593 (E_RNA) where: Base-Base interactions energy: -100.176 where: short stacking energy: -53.572 Base-Backbone interact. energy: -0.009 local terms energy: -77.310916 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -15.574 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -102.126962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.126962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126962 (E_RNA) where: Base-Base interactions energy: -41.371 where: short stacking energy: -31.931 Base-Backbone interact. energy: 0.168 local terms energy: -60.924716 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -99.614769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.614769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.614769 (E_RNA) where: Base-Base interactions energy: -46.765 where: short stacking energy: -40.354 Base-Backbone interact. energy: -0.035 local terms energy: -52.814758 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -7.001 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: 369 Temperature: 0.900000 Total energy: -316.969565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.969565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.969565 (E_RNA) where: Base-Base interactions energy: -220.793 where: short stacking energy: -92.070 Base-Backbone interact. energy: -1.182 local terms energy: -94.994380 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.474 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -316.998425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.998425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.998425 (E_RNA) where: Base-Base interactions energy: -216.062 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.756 local terms energy: -100.180585 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -311.514721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.514721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.514721 (E_RNA) where: Base-Base interactions energy: -218.457 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.006 local terms energy: -93.051689 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -299.169900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.169900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.169900 (E_RNA) where: Base-Base interactions energy: -201.563 where: short stacking energy: -81.977 Base-Backbone interact. energy: -0.675 local terms energy: -96.932861 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -276.063502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.063502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.063502 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.005 local terms energy: -86.476720 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.448 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -284.235793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.235793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.235793 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -78.670 Base-Backbone interact. energy: -0.053 local terms energy: -85.667555 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -220.819869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.819869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.819869 (E_RNA) where: Base-Base interactions energy: -152.444 where: short stacking energy: -61.712 Base-Backbone interact. energy: -0.925 local terms energy: -67.450815 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -110.605880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.605880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.605880 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.157 local terms energy: -60.293951 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -177.020971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.020971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.020971 (E_RNA) where: Base-Base interactions energy: -100.431 where: short stacking energy: -50.547 Base-Backbone interact. energy: 1.100 local terms energy: -77.689873 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -102.187618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.187618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187618 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -36.562 Base-Backbone interact. energy: -0.165 local terms energy: -54.233034 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -310.735462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735462 (E_RNA) where: Base-Base interactions energy: -210.846 where: short stacking energy: -84.304 Base-Backbone interact. energy: -2.307 local terms energy: -97.582081 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -17.883 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -302.272593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.272593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.272593 (E_RNA) where: Base-Base interactions energy: -204.723 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.192 local terms energy: -97.357753 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -308.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.746495 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -89.270 Base-Backbone interact. energy: -0.284 local terms energy: -93.609667 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -296.088986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.088986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.088986 (E_RNA) where: Base-Base interactions energy: -208.409 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.883 local terms energy: -86.796285 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -11.082 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -277.862965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.862965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.862965 (E_RNA) where: Base-Base interactions energy: -180.704 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.265 local terms energy: -96.893463 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -276.622722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.622722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.622722 (E_RNA) where: Base-Base interactions energy: -187.492 where: short stacking energy: -78.644 Base-Backbone interact. energy: -0.417 local terms energy: -88.713495 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -221.765214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.765214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.765214 (E_RNA) where: Base-Base interactions energy: -147.068 where: short stacking energy: -69.042 Base-Backbone interact. energy: -0.186 local terms energy: -74.511224 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -123.085273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.085273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.085273 (E_RNA) where: Base-Base interactions energy: -53.359 where: short stacking energy: -53.359 Base-Backbone interact. energy: -0.083 local terms energy: -69.643848 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -7.780 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -173.739405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.739405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.739405 (E_RNA) where: Base-Base interactions energy: -106.100 where: short stacking energy: -43.486 Base-Backbone interact. energy: -0.631 local terms energy: -67.008329 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -7.773 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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -108.783582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.783582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.783582 (E_RNA) where: Base-Base interactions energy: -42.944 where: short stacking energy: -22.065 Base-Backbone interact. energy: -0.162 local terms energy: -65.677533 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -313.696267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.696267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.696267 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -92.501 Base-Backbone interact. energy: -1.234 local terms energy: -93.688719 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.614 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -309.932763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.932763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.932763 (E_RNA) where: Base-Base interactions energy: -210.623 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.637 local terms energy: -98.672766 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.354 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -292.494808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.494808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.494808 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -85.365 Base-Backbone interact. energy: -0.673 local terms energy: -91.509620 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -21.289 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -280.280149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.280149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.280149 (E_RNA) where: Base-Base interactions energy: -201.026 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.008 local terms energy: -79.246079 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -26.125 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -275.686939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.686939 (E_RNA) where: Base-Base interactions energy: -181.774 where: short stacking energy: -79.558 Base-Backbone interact. energy: 0.098 local terms energy: -94.010838 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -19.187 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -242.709863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.709863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.709863 (E_RNA) where: Base-Base interactions energy: -171.266 where: short stacking energy: -72.332 Base-Backbone interact. energy: -0.458 local terms energy: -70.986211 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -211.661020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.661020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.661020 (E_RNA) where: Base-Base interactions energy: -130.131 where: short stacking energy: -59.273 Base-Backbone interact. energy: -0.128 local terms energy: -81.401484 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -162.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.205051 (E_RNA) where: Base-Base interactions energy: -87.906 where: short stacking energy: -41.616 Base-Backbone interact. energy: -0.841 local terms energy: -73.457528 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -99.738078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.738078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.738078 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -31.566 Base-Backbone interact. energy: -0.222 local terms energy: -63.692553 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -96.734871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.734871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.734871 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.096 local terms energy: -53.914894 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -2.067 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -314.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.999272 (E_RNA) where: Base-Base interactions energy: -215.917 where: short stacking energy: -95.426 Base-Backbone interact. energy: -3.028 local terms energy: -96.054890 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -307.629427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.629427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.629427 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.693 local terms energy: -97.012865 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -13.289 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -306.320552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.320552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.320552 (E_RNA) where: Base-Base interactions energy: -212.665 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.722 local terms energy: -92.933866 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.956 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -299.857221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.857221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.857221 (E_RNA) where: Base-Base interactions energy: -213.071 where: short stacking energy: -83.346 Base-Backbone interact. energy: -1.052 local terms energy: -85.734858 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -307.648459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.648459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.648459 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -93.301 Base-Backbone interact. energy: -0.239 local terms energy: -96.921886 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -262.695102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.695102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.695102 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.437 local terms energy: -75.591659 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -175.958928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.958928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.958928 (E_RNA) where: Base-Base interactions energy: -97.539 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.411 local terms energy: -78.009087 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -205.164917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.164917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.164917 (E_RNA) where: Base-Base interactions energy: -129.101 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.266 local terms energy: -75.797695 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -13.080 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: 372 Temperature: 1.300000 Total energy: -103.292556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.292556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.292556 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -36.207 Base-Backbone interact. energy: 1.873 local terms energy: -55.496600 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -95.820606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.820606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.820606 (E_RNA) where: Base-Base interactions energy: -34.676 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.160 local terms energy: -60.984874 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -320.109764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.109764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.109764 (E_RNA) where: Base-Base interactions energy: -219.485 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.751 local terms energy: -99.874358 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -312.142797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.142797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.142797 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -95.740 Base-Backbone interact. energy: -1.464 local terms energy: -99.591784 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -296.982002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.982002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.982002 (E_RNA) where: Base-Base interactions energy: -204.616 where: short stacking energy: -86.220 Base-Backbone interact. energy: 0.011 local terms energy: -92.376524 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -301.306547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.306547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.306547 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.320 local terms energy: -95.568981 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -284.020490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.020490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.020490 (E_RNA) where: Base-Base interactions energy: -195.712 where: short stacking energy: -82.310 Base-Backbone interact. energy: 0.101 local terms energy: -88.409253 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -24.832 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: 373 Temperature: 1.150000 Total energy: -281.859681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.859681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.859681 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.185 local terms energy: -84.804253 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -204.740466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.740466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.740466 (E_RNA) where: Base-Base interactions energy: -119.122 where: short stacking energy: -57.901 Base-Backbone interact. energy: -0.537 local terms energy: -85.081765 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -190.713784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.713784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.713784 (E_RNA) where: Base-Base interactions energy: -119.926 where: short stacking energy: -55.751 Base-Backbone interact. energy: -0.139 local terms energy: -70.649011 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -97.233770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.233770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.233770 (E_RNA) where: Base-Base interactions energy: -32.641 where: short stacking energy: -27.965 Base-Backbone interact. energy: 0.364 local terms energy: -64.956181 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -2.466 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -105.139033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.139033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.139033 (E_RNA) where: Base-Base interactions energy: -42.928 where: short stacking energy: -40.737 Base-Backbone interact. energy: -0.055 local terms energy: -62.155986 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -8.745 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -318.200122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200122 (E_RNA) where: Base-Base interactions energy: -220.564 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.713 local terms energy: -96.922853 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -311.300902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.300902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.300902 (E_RNA) where: Base-Base interactions energy: -216.239 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.002 local terms energy: -95.059679 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -308.070011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.070011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.070011 (E_RNA) where: Base-Base interactions energy: -210.896 where: short stacking energy: -84.452 Base-Backbone interact. energy: -1.283 local terms energy: -95.890335 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -292.940802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.940802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.940802 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.579 local terms energy: -92.133491 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -276.541727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.541727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.541727 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -73.164 Base-Backbone interact. energy: 1.081 local terms energy: -89.599460 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.051 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -283.972311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.972311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.972311 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.027 local terms energy: -90.416475 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -22.617 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -187.534212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.534212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.534212 (E_RNA) where: Base-Base interactions energy: -117.498 where: short stacking energy: -53.683 Base-Backbone interact. energy: -0.277 local terms energy: -69.758663 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -189.128330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.128330 (E_RNA) where: Base-Base interactions energy: -126.364 where: short stacking energy: -54.264 Base-Backbone interact. energy: -0.426 local terms energy: -62.338666 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -95.166468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.166468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.166468 (E_RNA) where: Base-Base interactions energy: -30.373 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.133 local terms energy: -64.660825 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -97.240825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.240825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.240825 (E_RNA) where: Base-Base interactions energy: -28.189 where: short stacking energy: -28.189 Base-Backbone interact. energy: -0.155 local terms energy: -68.896926 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -13.320 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -316.803445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.803445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.803445 (E_RNA) where: Base-Base interactions energy: -220.701 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.788 local terms energy: -95.314412 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -304.173599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.173599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.173599 (E_RNA) where: Base-Base interactions energy: -206.909 where: short stacking energy: -89.122 Base-Backbone interact. energy: -0.105 local terms energy: -97.159204 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -297.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.868898 (E_RNA) where: Base-Base interactions energy: -208.401 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.268 local terms energy: -89.199005 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -21.491 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: 375 Temperature: 1.050000 Total energy: -297.073941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.073941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.073941 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.212 local terms energy: -96.116262 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -293.765721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.765721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.765721 (E_RNA) where: Base-Base interactions energy: -203.864 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.063 local terms energy: -89.839212 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -275.503679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.503679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.503679 (E_RNA) where: Base-Base interactions energy: -191.751 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.051 local terms energy: -83.702038 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -19.506 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: 375 Temperature: 1.200000 Total energy: -217.077658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.077658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.077658 (E_RNA) where: Base-Base interactions energy: -126.681 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.064 local terms energy: -90.332593 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -215.301396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.301396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.301396 (E_RNA) where: Base-Base interactions energy: -133.626 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.130 local terms energy: -81.545293 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -111.389454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.389454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.389454 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.100 local terms energy: -61.287712 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -87.653729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.653729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.653729 (E_RNA) where: Base-Base interactions energy: -25.849 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.620 local terms energy: -61.184865 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -315.694544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.694544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.694544 (E_RNA) where: Base-Base interactions energy: -219.156 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.281 local terms energy: -96.257912 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -27.147 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -308.863048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.863048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.863048 (E_RNA) where: Base-Base interactions energy: -206.030 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.528 local terms energy: -102.305249 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -314.944370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.944370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.944370 (E_RNA) where: Base-Base interactions energy: -227.092 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.839 local terms energy: -87.013133 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -291.027715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.027715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.027715 (E_RNA) where: Base-Base interactions energy: -199.907 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.726 local terms energy: -90.394604 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -24.447 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: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -278.439237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.439237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.439237 (E_RNA) where: Base-Base interactions energy: -186.000 where: short stacking energy: -81.725 Base-Backbone interact. energy: -3.596 local terms energy: -88.843660 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -15.114 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -276.108360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.108360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.108360 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -83.156 Base-Backbone interact. energy: 1.404 local terms energy: -79.868667 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -8.137 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -202.514164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.514164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.514164 (E_RNA) where: Base-Base interactions energy: -137.826 where: short stacking energy: -64.351 Base-Backbone interact. energy: -0.412 local terms energy: -64.275614 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -11.146 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -214.348405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.348405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.348405 (E_RNA) where: Base-Base interactions energy: -135.279 where: short stacking energy: -67.111 Base-Backbone interact. energy: -0.188 local terms energy: -78.881519 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -101.152595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152595 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.445 local terms energy: -62.203614 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -6.606 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: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -97.189879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.189879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.189879 (E_RNA) where: Base-Base interactions energy: -38.877 where: short stacking energy: -27.290 Base-Backbone interact. energy: 2.114 local terms energy: -60.426762 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -316.021758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.021758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.021758 (E_RNA) where: Base-Base interactions energy: -216.119 where: short stacking energy: -85.463 Base-Backbone interact. energy: -1.032 local terms energy: -98.871176 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -301.642389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.642389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.642389 (E_RNA) where: Base-Base interactions energy: -210.861 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.120 local terms energy: -90.661632 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -304.442550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.442550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.442550 (E_RNA) where: Base-Base interactions energy: -205.741 where: short stacking energy: -87.186 Base-Backbone interact. energy: -0.198 local terms energy: -98.502995 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -298.494997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.494997 (E_RNA) where: Base-Base interactions energy: -202.426 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.559 local terms energy: -95.509635 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -284.024415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.024415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.024415 (E_RNA) where: Base-Base interactions energy: -205.013 where: short stacking energy: -87.265 Base-Backbone interact. energy: -0.485 local terms energy: -78.525976 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -26.732 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -274.064057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.064057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064057 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -78.743 Base-Backbone interact. energy: -1.760 local terms energy: -80.133290 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -212.849687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.849687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.849687 (E_RNA) where: Base-Base interactions energy: -136.311 where: short stacking energy: -66.684 Base-Backbone interact. energy: -0.165 local terms energy: -76.373709 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -16.624 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: 377 Temperature: 1.250000 Total energy: -224.272001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.272001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.272001 (E_RNA) where: Base-Base interactions energy: -147.341 where: short stacking energy: -64.383 Base-Backbone interact. energy: -0.272 local terms energy: -76.658634 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -98.568733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.568733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.568733 (E_RNA) where: Base-Base interactions energy: -34.717 where: short stacking energy: -34.815 Base-Backbone interact. energy: -0.122 local terms energy: -63.729169 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -2.627 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -85.145548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.145548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.145548 (E_RNA) where: Base-Base interactions energy: -33.163 where: short stacking energy: -27.347 Base-Backbone interact. energy: -0.092 local terms energy: -51.890450 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -13.291 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -319.496617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.496617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.496617 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -97.487 Base-Backbone interact. energy: -1.020 local terms energy: -105.197316 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -320.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.500301 (E_RNA) where: Base-Base interactions energy: -220.089 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.343 local terms energy: -100.068209 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -26.130 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -293.415142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.415142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415142 (E_RNA) where: Base-Base interactions energy: -208.190 where: short stacking energy: -84.470 Base-Backbone interact. energy: 1.197 local terms energy: -86.422100 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -23.261 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -295.995867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.995867 (E_RNA) where: Base-Base interactions energy: -194.829 where: short stacking energy: -82.999 Base-Backbone interact. energy: -0.257 local terms energy: -100.910544 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -298.415895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.415895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.415895 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.024 local terms energy: -94.280765 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -26.859 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -280.956604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.956604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.956604 (E_RNA) where: Base-Base interactions energy: -189.218 where: short stacking energy: -75.348 Base-Backbone interact. energy: -0.662 local terms energy: -91.076366 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -237.978737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.978737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.978737 (E_RNA) where: Base-Base interactions energy: -148.620 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.046 local terms energy: -89.311919 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -192.265602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.265602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.265602 (E_RNA) where: Base-Base interactions energy: -123.600 where: short stacking energy: -59.153 Base-Backbone interact. energy: -1.244 local terms energy: -67.421340 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -9.322 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -90.800217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.800217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.800217 (E_RNA) where: Base-Base interactions energy: -21.545 where: short stacking energy: -21.545 Base-Backbone interact. energy: -0.185 local terms energy: -69.070381 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -7.168 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -94.153902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.153902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.153902 (E_RNA) where: Base-Base interactions energy: -34.424 where: short stacking energy: -34.424 Base-Backbone interact. energy: -0.055 local terms energy: -59.675196 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -3.513 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -311.932034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.932034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.932034 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.152 local terms energy: -91.981913 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -300.991743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.991743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.991743 (E_RNA) where: Base-Base interactions energy: -215.013 where: short stacking energy: -92.853 Base-Backbone interact. energy: -1.451 local terms energy: -84.527206 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -301.963566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.963566 (E_RNA) where: Base-Base interactions energy: -209.957 where: short stacking energy: -86.895 Base-Backbone interact. energy: -0.090 local terms energy: -91.916691 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -286.862882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.862882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.862882 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -80.359 Base-Backbone interact. energy: -1.062 local terms energy: -91.480421 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -272.517611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.517611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.517611 (E_RNA) where: Base-Base interactions energy: -185.692 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.050 local terms energy: -86.775739 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -258.842051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.842051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.842051 (E_RNA) where: Base-Base interactions energy: -181.165 where: short stacking energy: -77.403 Base-Backbone interact. energy: 0.594 local terms energy: -78.270840 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -199.289898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.289898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.289898 (E_RNA) where: Base-Base interactions energy: -127.866 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.052 local terms energy: -71.371632 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -14.230 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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -187.757681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.757681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.757681 (E_RNA) where: Base-Base interactions energy: -116.441 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.102 local terms energy: -71.214542 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -16.265 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -89.175685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.175685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.175685 (E_RNA) where: Base-Base interactions energy: -33.903 where: short stacking energy: -33.903 Base-Backbone interact. energy: -0.226 local terms energy: -55.046619 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -92.745464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.745464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.745464 (E_RNA) where: Base-Base interactions energy: -31.148 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.362 local terms energy: -61.235844 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -310.501308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.501308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.501308 (E_RNA) where: Base-Base interactions energy: -215.455 where: short stacking energy: -90.214 Base-Backbone interact. energy: -0.322 local terms energy: -94.724572 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -14.752 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -307.873332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.873332 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -86.223 Base-Backbone interact. energy: -1.059 local terms energy: -92.831103 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -308.052608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.052608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.052608 (E_RNA) where: Base-Base interactions energy: -217.549 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.924 local terms energy: -89.579736 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -297.326461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.326461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.326461 (E_RNA) where: Base-Base interactions energy: -202.263 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.678 local terms energy: -94.386132 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -14.843 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -284.865138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.865138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.865138 (E_RNA) where: Base-Base interactions energy: -189.796 where: short stacking energy: -77.981 Base-Backbone interact. energy: -0.643 local terms energy: -94.426960 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -272.256957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.256957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.256957 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.388 local terms energy: -82.104635 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -21.670 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -221.407638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.407638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.407638 (E_RNA) where: Base-Base interactions energy: -140.926 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.049 local terms energy: -80.432542 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -184.301167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.301167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.301167 (E_RNA) where: Base-Base interactions energy: -120.523 where: short stacking energy: -60.336 Base-Backbone interact. energy: 0.637 local terms energy: -64.415942 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -89.064576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.064576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.064576 (E_RNA) where: Base-Base interactions energy: -31.975 where: short stacking energy: -32.382 Base-Backbone interact. energy: -0.138 local terms energy: -56.951488 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -1.915 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -97.391062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.391062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.391062 (E_RNA) where: Base-Base interactions energy: -44.352 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.427 local terms energy: -52.612450 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -314.287421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.287421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.287421 (E_RNA) where: Base-Base interactions energy: -219.781 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.358 local terms energy: -94.147913 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -312.229896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.229896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.229896 (E_RNA) where: Base-Base interactions energy: -211.614 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.383 local terms energy: -100.232537 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -308.905938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.905938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.905938 (E_RNA) where: Base-Base interactions energy: -218.797 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.085 local terms energy: -90.024503 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -293.469216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.469216 (E_RNA) where: Base-Base interactions energy: -204.530 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.476 local terms energy: -88.464073 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -281.574847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.574847 (E_RNA) where: Base-Base interactions energy: -191.004 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.262 local terms energy: -90.308676 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -233.518868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.518868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.518868 (E_RNA) where: Base-Base interactions energy: -145.323 where: short stacking energy: -63.720 Base-Backbone interact. energy: -0.796 local terms energy: -87.399658 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -272.404463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.404463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.404463 (E_RNA) where: Base-Base interactions energy: -186.688 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.396 local terms energy: -85.321066 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -197.914650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.914650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914650 (E_RNA) where: Base-Base interactions energy: -116.736 where: short stacking energy: -57.670 Base-Backbone interact. energy: -0.288 local terms energy: -80.891368 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -14.046 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -112.104954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.104954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.104954 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -46.766 Base-Backbone interact. energy: 2.052 local terms energy: -64.772463 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -101.150427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.150427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.150427 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.108 local terms energy: -63.154149 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -313.909031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.909031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.909031 (E_RNA) where: Base-Base interactions energy: -221.959 where: short stacking energy: -88.608 Base-Backbone interact. energy: -0.923 local terms energy: -91.026623 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -21.806 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -311.602057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.602057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.602057 (E_RNA) where: Base-Base interactions energy: -214.108 where: short stacking energy: -92.170 Base-Backbone interact. energy: -1.229 local terms energy: -96.264950 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -26.556 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -291.602236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.602236 (E_RNA) where: Base-Base interactions energy: -196.891 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.644 local terms energy: -94.067252 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -22.401 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -287.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.385197 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.110 local terms energy: -89.959359 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -16.111 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -283.472421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.472421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.472421 (E_RNA) where: Base-Base interactions energy: -192.505 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.224 local terms energy: -90.742716 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -244.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.127507 (E_RNA) where: Base-Base interactions energy: -153.848 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.797 local terms energy: -89.481961 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -22.798 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -283.078685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.078685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.078685 (E_RNA) where: Base-Base interactions energy: -196.799 where: short stacking energy: -81.023 Base-Backbone interact. energy: -0.085 local terms energy: -86.194348 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -15.297 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -177.755566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.755566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.755566 (E_RNA) where: Base-Base interactions energy: -96.856 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.149 local terms energy: -80.751364 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -109.046674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.046674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.046674 (E_RNA) where: Base-Base interactions energy: -47.577 where: short stacking energy: -25.836 Base-Backbone interact. energy: -0.630 local terms energy: -60.839602 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -98.769784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.769784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.769784 (E_RNA) where: Base-Base interactions energy: -37.956 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.026 local terms energy: -60.787413 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -6.616 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -321.291588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.291588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.291588 (E_RNA) where: Base-Base interactions energy: -221.535 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.568 local terms energy: -99.188426 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -314.456723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.456723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.456723 (E_RNA) where: Base-Base interactions energy: -217.470 where: short stacking energy: -88.229 Base-Backbone interact. energy: -1.869 local terms energy: -95.117078 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -16.851 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -300.744153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.744153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.744153 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.037 local terms energy: -90.808114 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -293.830467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.830467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.830467 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.162 local terms energy: -92.551239 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -289.984179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.984179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.984179 (E_RNA) where: Base-Base interactions energy: -203.151 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.003 local terms energy: -86.829842 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.782 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -278.937168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.937168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.937168 (E_RNA) where: Base-Base interactions energy: -189.764 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.004 local terms energy: -89.168968 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -7.443 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -226.115127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.115127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.115127 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.843 local terms energy: -80.599213 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -191.722805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.722805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.722805 (E_RNA) where: Base-Base interactions energy: -124.112 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.306 local terms energy: -67.304684 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -104.632801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.632801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.632801 (E_RNA) where: Base-Base interactions energy: -48.286 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.150 local terms energy: -56.196688 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -10.356 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -88.907732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.907732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.907732 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.852 local terms energy: -57.156786 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -313.004756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.004756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.004756 (E_RNA) where: Base-Base interactions energy: -216.583 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.293 local terms energy: -96.128542 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -26.609 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -305.587700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.587700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.587700 (E_RNA) where: Base-Base interactions energy: -220.767 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.617 local terms energy: -84.202980 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -302.039030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.039030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.039030 (E_RNA) where: Base-Base interactions energy: -202.973 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.040 local terms energy: -99.026239 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -26.170 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: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -296.210763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.210763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.210763 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -86.259 Base-Backbone interact. energy: -2.323 local terms energy: -92.913572 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -26.139 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -291.373784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.373784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.373784 (E_RNA) where: Base-Base interactions energy: -205.117 where: short stacking energy: -90.301 Base-Backbone interact. energy: -1.113 local terms energy: -85.143667 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -25.661 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -292.344796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.344796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.344796 (E_RNA) where: Base-Base interactions energy: -206.182 where: short stacking energy: -78.546 Base-Backbone interact. energy: -1.492 local terms energy: -84.671273 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -19.563 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -205.016699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.016699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.016699 (E_RNA) where: Base-Base interactions energy: -135.070 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.664 local terms energy: -69.281813 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -227.691795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.691795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.691795 (E_RNA) where: Base-Base interactions energy: -146.470 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.007 local terms energy: -81.214970 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -114.879608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.879608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.879608 (E_RNA) where: Base-Base interactions energy: -53.147 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.355 local terms energy: -61.378324 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -8.892 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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -91.588696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.588696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.588696 (E_RNA) where: Base-Base interactions energy: -33.632 where: short stacking energy: -33.632 Base-Backbone interact. energy: -0.008 local terms energy: -57.949268 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -12.963 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -315.204004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.204004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.204004 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.090 local terms energy: -103.923551 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -311.713214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.713214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.713214 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.765 local terms energy: -91.305569 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -26.166 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -300.355829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.355829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.355829 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -88.090 Base-Backbone interact. energy: -1.379 local terms energy: -89.912419 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.919 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -307.266571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.266571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.266571 (E_RNA) where: Base-Base interactions energy: -212.935 where: short stacking energy: -85.519 Base-Backbone interact. energy: -1.942 local terms energy: -92.389755 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -13.115 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -287.369210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.369210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.369210 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.003 local terms energy: -85.291538 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -279.835532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.835532 (E_RNA) where: Base-Base interactions energy: -193.542 where: short stacking energy: -82.513 Base-Backbone interact. energy: -0.367 local terms energy: -85.926097 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -204.916527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.916527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.916527 (E_RNA) where: Base-Base interactions energy: -125.900 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.004 local terms energy: -79.012310 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -18.966 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -189.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.477504 (E_RNA) where: Base-Base interactions energy: -119.741 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.107 local terms energy: -69.628967 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -111.846515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.846515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.846515 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.073 local terms energy: -62.242057 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -91.682559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.682559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.682559 (E_RNA) where: Base-Base interactions energy: -44.544 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.139 local terms energy: -46.999437 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -312.699928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.699928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.699928 (E_RNA) where: Base-Base interactions energy: -213.869 where: short stacking energy: -88.660 Base-Backbone interact. energy: -0.715 local terms energy: -98.115375 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -26.758 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -312.194106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.194106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.194106 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -90.531 Base-Backbone interact. energy: -1.182 local terms energy: -94.838301 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -293.766329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.766329 (E_RNA) where: Base-Base interactions energy: -192.160 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.980 local terms energy: -100.626723 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -294.701664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.701664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.701664 (E_RNA) where: Base-Base interactions energy: -199.340 where: short stacking energy: -86.434 Base-Backbone interact. energy: -0.082 local terms energy: -95.279669 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -271.632828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.632828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.632828 (E_RNA) where: Base-Base interactions energy: -186.607 where: short stacking energy: -79.386 Base-Backbone interact. energy: -0.813 local terms energy: -84.212826 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -294.559758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.559758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.559758 (E_RNA) where: Base-Base interactions energy: -205.035 where: short stacking energy: -84.424 Base-Backbone interact. energy: -1.003 local terms energy: -88.521407 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -180.740094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.740094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.740094 (E_RNA) where: Base-Base interactions energy: -110.738 where: short stacking energy: -53.246 Base-Backbone interact. energy: 0.052 local terms energy: -70.054103 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -196.516923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.516923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.516923 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.031 local terms energy: -77.016058 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -116.564576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.564576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.564576 (E_RNA) where: Base-Base interactions energy: -46.998 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.022 local terms energy: -69.543927 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -6.934 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: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -93.272185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.272185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.272185 (E_RNA) where: Base-Base interactions energy: -40.372 where: short stacking energy: -27.561 Base-Backbone interact. energy: -0.221 local terms energy: -52.678753 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -314.396959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.396959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.396959 (E_RNA) where: Base-Base interactions energy: -212.647 where: short stacking energy: -87.934 Base-Backbone interact. energy: -0.161 local terms energy: -101.589088 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -311.598136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.598136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.598136 (E_RNA) where: Base-Base interactions energy: -216.953 where: short stacking energy: -91.955 Base-Backbone interact. energy: -2.130 local terms energy: -92.515263 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -305.802825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.802825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802825 (E_RNA) where: Base-Base interactions energy: -206.913 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.174 local terms energy: -98.715767 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -296.749845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.749845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.749845 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -89.968 Base-Backbone interact. energy: -0.575 local terms energy: -100.315956 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -284.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.859656 (E_RNA) where: Base-Base interactions energy: -196.670 where: short stacking energy: -77.768 Base-Backbone interact. energy: -1.090 local terms energy: -87.099956 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -280.018507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.018507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.018507 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -72.807 Base-Backbone interact. energy: -0.825 local terms energy: -85.988856 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -212.247239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.247239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.247239 (E_RNA) where: Base-Base interactions energy: -133.740 where: short stacking energy: -60.036 Base-Backbone interact. energy: 0.455 local terms energy: -78.962171 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -174.817722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.817722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.817722 (E_RNA) where: Base-Base interactions energy: -99.886 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.013 local terms energy: -74.918500 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -9.465 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: 387 Temperature: 1.300000 Total energy: -106.478241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.478241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.478241 (E_RNA) where: Base-Base interactions energy: -50.922 where: short stacking energy: -47.667 Base-Backbone interact. energy: -0.038 local terms energy: -55.518244 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -92.401229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.401229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.401229 (E_RNA) where: Base-Base interactions energy: -29.881 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.563 local terms energy: -61.957172 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -319.866766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.866766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.866766 (E_RNA) where: Base-Base interactions energy: -221.392 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.708 local terms energy: -97.766996 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -303.520474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.520474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.520474 (E_RNA) where: Base-Base interactions energy: -198.357 where: short stacking energy: -81.514 Base-Backbone interact. energy: -1.450 local terms energy: -103.713563 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -311.275492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.275492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.275492 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.008 local terms energy: -101.012499 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -26.531 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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -291.466525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.466525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.466525 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.459 local terms energy: -95.931789 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -27.634 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -284.328217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.328217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.328217 (E_RNA) where: Base-Base interactions energy: -191.946 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.854 local terms energy: -91.528713 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -284.944350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.944350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.944350 (E_RNA) where: Base-Base interactions energy: -194.978 where: short stacking energy: -88.112 Base-Backbone interact. energy: -0.304 local terms energy: -89.662248 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -224.190060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.190060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.190060 (E_RNA) where: Base-Base interactions energy: -142.107 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.755 local terms energy: -82.838339 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.272 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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -185.768353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.768353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.768353 (E_RNA) where: Base-Base interactions energy: -115.338 where: short stacking energy: -48.248 Base-Backbone interact. energy: -0.778 local terms energy: -69.652989 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -15.750 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -102.644914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.644914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.644914 (E_RNA) where: Base-Base interactions energy: -48.244 where: short stacking energy: -23.493 Base-Backbone interact. energy: 0.121 local terms energy: -54.522496 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: 4.621 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -94.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.737675 (E_RNA) where: Base-Base interactions energy: -36.954 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.128 local terms energy: -57.656124 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: 4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -319.386695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.386695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.386695 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -94.924 Base-Backbone interact. energy: -1.229 local terms energy: -101.337723 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -304.561250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.561250 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.649 local terms energy: -99.594761 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -22.669 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -303.985552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.985552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.985552 (E_RNA) where: Base-Base interactions energy: -206.117 where: short stacking energy: -78.585 Base-Backbone interact. energy: -1.569 local terms energy: -96.299648 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -284.573206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.573206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.573206 (E_RNA) where: Base-Base interactions energy: -196.219 where: short stacking energy: -76.547 Base-Backbone interact. energy: -1.108 local terms energy: -87.246145 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -285.592628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.592628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.592628 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -85.330 Base-Backbone interact. energy: 0.925 local terms energy: -83.466931 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -283.985947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.985947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.985947 (E_RNA) where: Base-Base interactions energy: -189.873 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.127 local terms energy: -93.986577 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -187.845947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.845947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.845947 (E_RNA) where: Base-Base interactions energy: -117.545 where: short stacking energy: -62.559 Base-Backbone interact. energy: 0.272 local terms energy: -70.572403 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -16.390 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -223.505961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.505961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.505961 (E_RNA) where: Base-Base interactions energy: -143.022 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.104 local terms energy: -80.379553 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -105.578444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.578444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.578444 (E_RNA) where: Base-Base interactions energy: -45.456 where: short stacking energy: -32.763 Base-Backbone interact. energy: -0.118 local terms energy: -60.004055 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -91.467163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.467163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.467163 (E_RNA) where: Base-Base interactions energy: -37.432 where: short stacking energy: -33.821 Base-Backbone interact. energy: 0.461 local terms energy: -54.495639 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -0.513 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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -303.961937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.961937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.961937 (E_RNA) where: Base-Base interactions energy: -212.844 where: short stacking energy: -90.353 Base-Backbone interact. energy: -1.916 local terms energy: -89.202745 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -311.926786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.926786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.926786 (E_RNA) where: Base-Base interactions energy: -218.438 where: short stacking energy: -88.185 Base-Backbone interact. energy: -1.938 local terms energy: -91.550693 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.661 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -307.748985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.748985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.748985 (E_RNA) where: Base-Base interactions energy: -206.142 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.596 local terms energy: -101.011597 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -287.036614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.036614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.036614 (E_RNA) where: Base-Base interactions energy: -192.874 where: short stacking energy: -80.724 Base-Backbone interact. energy: -1.305 local terms energy: -92.856733 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -12.138 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -280.893875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.893875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.893875 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -77.786 Base-Backbone interact. energy: -0.013 local terms energy: -88.958018 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -22.130 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -241.670972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.670972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.670972 (E_RNA) where: Base-Base interactions energy: -164.658 where: short stacking energy: -70.337 Base-Backbone interact. energy: -0.888 local terms energy: -76.124907 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -161.347403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.347403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.347403 (E_RNA) where: Base-Base interactions energy: -99.063 where: short stacking energy: -56.374 Base-Backbone interact. energy: -0.126 local terms energy: -62.157521 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -202.726051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.726051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.726051 (E_RNA) where: Base-Base interactions energy: -131.575 where: short stacking energy: -55.072 Base-Backbone interact. energy: -0.636 local terms energy: -70.514715 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -100.160779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.160779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160779 (E_RNA) where: Base-Base interactions energy: -40.757 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.345 local terms energy: -59.058921 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -99.004726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.004726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.004726 (E_RNA) where: Base-Base interactions energy: -36.580 where: short stacking energy: -34.882 Base-Backbone interact. energy: -0.011 local terms energy: -62.414259 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -0.544 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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -311.865223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.865223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.865223 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.263 local terms energy: -90.366483 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -308.655769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.655769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.655769 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.159 local terms energy: -93.068461 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -301.640256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.640256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640256 (E_RNA) where: Base-Base interactions energy: -211.517 where: short stacking energy: -84.433 Base-Backbone interact. energy: -0.750 local terms energy: -89.373520 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -22.929 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -291.866907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.866907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.866907 (E_RNA) where: Base-Base interactions energy: -200.867 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.006 local terms energy: -90.994175 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -22.486 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -298.551684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.551684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.551684 (E_RNA) where: Base-Base interactions energy: -206.816 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.003 local terms energy: -91.732611 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -258.282475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.282475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.282475 (E_RNA) where: Base-Base interactions energy: -166.654 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.114 local terms energy: -91.514870 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -176.773551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.773551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.773551 (E_RNA) where: Base-Base interactions energy: -105.850 where: short stacking energy: -54.224 Base-Backbone interact. energy: -0.459 local terms energy: -70.464523 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -234.103006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.103006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.103006 (E_RNA) where: Base-Base interactions energy: -166.741 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.396 local terms energy: -66.965962 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -91.122465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.122465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.122465 (E_RNA) where: Base-Base interactions energy: -32.666 where: short stacking energy: -29.071 Base-Backbone interact. energy: -0.394 local terms energy: -58.061656 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -2.457 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -91.804711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.804711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.804711 (E_RNA) where: Base-Base interactions energy: -34.612 where: short stacking energy: -29.353 Base-Backbone interact. energy: 1.257 local terms energy: -58.450009 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -9.211 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -313.918153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.918153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.918153 (E_RNA) where: Base-Base interactions energy: -215.666 where: short stacking energy: -87.489 Base-Backbone interact. energy: -1.230 local terms energy: -97.021516 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -312.087950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.087950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.087950 (E_RNA) where: Base-Base interactions energy: -214.036 where: short stacking energy: -85.198 Base-Backbone interact. energy: -1.932 local terms energy: -96.119433 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -298.363888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.363888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.363888 (E_RNA) where: Base-Base interactions energy: -206.352 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.924 local terms energy: -91.087249 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -25.112 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -296.226511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.226511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.226511 (E_RNA) where: Base-Base interactions energy: -203.504 where: short stacking energy: -87.295 Base-Backbone interact. energy: -0.294 local terms energy: -92.428573 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -23.483 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: 392 Temperature: 1.100000 Total energy: -292.242938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.242938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242938 (E_RNA) where: Base-Base interactions energy: -203.702 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.082 local terms energy: -88.459148 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -22.860 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -282.911076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.911076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.911076 (E_RNA) where: Base-Base interactions energy: -186.382 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.430 local terms energy: -96.098852 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -235.137344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.137344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.137344 (E_RNA) where: Base-Base interactions energy: -144.170 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.001 local terms energy: -90.966037 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -171.608129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.608129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.608129 (E_RNA) where: Base-Base interactions energy: -110.250 where: short stacking energy: -53.205 Base-Backbone interact. energy: 1.126 local terms energy: -62.484238 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -103.168117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.168117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.168117 (E_RNA) where: Base-Base interactions energy: -33.881 where: short stacking energy: -33.934 Base-Backbone interact. energy: -0.149 local terms energy: -69.138371 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.615 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: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -102.223377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.223377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.223377 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -30.571 Base-Backbone interact. energy: -0.024 local terms energy: -71.021284 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -321.766614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.766614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.766614 (E_RNA) where: Base-Base interactions energy: -223.731 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.489 local terms energy: -97.547237 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -28.122 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -298.489761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.489761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.489761 (E_RNA) where: Base-Base interactions energy: -204.483 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.481 local terms energy: -93.526034 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -291.092616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.092616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.092616 (E_RNA) where: Base-Base interactions energy: -194.342 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.675 local terms energy: -96.074889 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -23.700 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: 393 Temperature: 1.050000 Total energy: -293.072951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.072951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.072951 (E_RNA) where: Base-Base interactions energy: -204.227 where: short stacking energy: -83.803 Base-Backbone interact. energy: -1.335 local terms energy: -87.510718 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -289.515310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.515310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.515310 (E_RNA) where: Base-Base interactions energy: -188.744 where: short stacking energy: -89.786 Base-Backbone interact. energy: -1.429 local terms energy: -99.342720 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -280.813619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.813619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.813619 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.382 local terms energy: -91.515056 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -236.224670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.224670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.224670 (E_RNA) where: Base-Base interactions energy: -152.030 where: short stacking energy: -71.914 Base-Backbone interact. energy: -0.120 local terms energy: -84.074721 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -107.183623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183623 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.431 local terms energy: -74.056432 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.338 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -169.979503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.979503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.979503 (E_RNA) where: Base-Base interactions energy: -91.743 where: short stacking energy: -45.472 Base-Backbone interact. energy: 0.875 local terms energy: -79.111356 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -90.360540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360540 (E_RNA) where: Base-Base interactions energy: -29.093 where: short stacking energy: -25.182 Base-Backbone interact. energy: 1.335 local terms energy: -62.602321 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -7.709 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -313.768564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.768564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.768564 (E_RNA) where: Base-Base interactions energy: -219.372 where: short stacking energy: -96.119 Base-Backbone interact. energy: -1.523 local terms energy: -92.873951 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -319.892282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.892282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.892282 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.000 local terms energy: -102.054978 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -305.077904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.077904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.077904 (E_RNA) where: Base-Base interactions energy: -208.293 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.948 local terms energy: -95.837603 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -301.167905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.167905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167905 (E_RNA) where: Base-Base interactions energy: -208.839 where: short stacking energy: -86.766 Base-Backbone interact. energy: -0.811 local terms energy: -91.518050 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -288.557690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.557690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.557690 (E_RNA) where: Base-Base interactions energy: -197.227 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.486 local terms energy: -90.845259 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -269.582222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.582222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.582222 (E_RNA) where: Base-Base interactions energy: -182.583 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.588 local terms energy: -86.411055 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -15.137 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -242.964737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.964737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.964737 (E_RNA) where: Base-Base interactions energy: -152.431 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.841 local terms energy: -89.692318 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -100.220441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.220441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.220441 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.067 local terms energy: -56.233085 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -176.201579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.201579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.201579 (E_RNA) where: Base-Base interactions energy: -106.592 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.038 local terms energy: -69.571506 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -95.864246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.864246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.864246 (E_RNA) where: Base-Base interactions energy: -32.220 where: short stacking energy: -26.712 Base-Backbone interact. energy: 1.507 local terms energy: -65.150547 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -318.496004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.496004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.496004 (E_RNA) where: Base-Base interactions energy: -220.997 where: short stacking energy: -90.938 Base-Backbone interact. energy: -1.114 local terms energy: -96.384252 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -314.864323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.864323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.864323 (E_RNA) where: Base-Base interactions energy: -219.418 where: short stacking energy: -80.718 Base-Backbone interact. energy: -0.177 local terms energy: -95.269088 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -287.047020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.047020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.047020 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.026 local terms energy: -93.453093 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -27.551 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -295.654983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.654983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.654983 (E_RNA) where: Base-Base interactions energy: -202.612 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.484 local terms energy: -92.559057 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -284.969712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.969712 (E_RNA) where: Base-Base interactions energy: -194.576 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.700 local terms energy: -89.693309 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -23.601 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -268.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.102832 (E_RNA) where: Base-Base interactions energy: -183.501 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.057 local terms energy: -84.545005 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -238.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.378287 (E_RNA) where: Base-Base interactions energy: -147.874 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.582 local terms energy: -89.922229 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -167.244833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.244833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.244833 (E_RNA) where: Base-Base interactions energy: -102.009 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.697 local terms energy: -64.538875 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -7.525 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -94.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.821999 (E_RNA) where: Base-Base interactions energy: -37.420 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.540 local terms energy: -56.862151 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: 3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -102.261634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.261634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.261634 (E_RNA) where: Base-Base interactions energy: -38.148 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.312 local terms energy: -63.801132 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -321.936103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.936103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.936103 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -87.991 Base-Backbone interact. energy: -0.949 local terms energy: -101.167128 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -303.033858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.033858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.033858 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -79.148 Base-Backbone interact. energy: -1.491 local terms energy: -99.025786 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -300.166459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.166459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.166459 (E_RNA) where: Base-Base interactions energy: -202.585 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.007 local terms energy: -97.574703 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -291.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.006099 (E_RNA) where: Base-Base interactions energy: -203.105 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.455 local terms energy: -87.446932 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -293.715811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.715811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.715811 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.950 local terms energy: -90.185919 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -278.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.771260 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.241 local terms energy: -86.019420 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -230.419357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.419357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.419357 (E_RNA) where: Base-Base interactions energy: -144.646 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.285 local terms energy: -85.488480 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -200.871392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.871392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.871392 (E_RNA) where: Base-Base interactions energy: -123.761 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.685 local terms energy: -76.425049 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -94.149177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.149177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.149177 (E_RNA) where: Base-Base interactions energy: -31.705 where: short stacking energy: -26.996 Base-Backbone interact. energy: -1.025 local terms energy: -61.419600 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -95.245023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.245023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.245023 (E_RNA) where: Base-Base interactions energy: -38.892 where: short stacking energy: -37.370 Base-Backbone interact. energy: 1.174 local terms energy: -57.526551 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -317.249436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.249436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.249436 (E_RNA) where: Base-Base interactions energy: -217.191 where: short stacking energy: -99.035 Base-Backbone interact. energy: -0.330 local terms energy: -99.728687 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -311.499590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.499590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.499590 (E_RNA) where: Base-Base interactions energy: -223.358 where: short stacking energy: -93.153 Base-Backbone interact. energy: -1.533 local terms energy: -86.608772 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -305.090469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.090469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090469 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.551 local terms energy: -95.384518 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -294.641031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.641031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.641031 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -92.958 Base-Backbone interact. energy: -0.029 local terms energy: -89.036663 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -23.823 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -290.687912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.687912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.687912 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.001 local terms energy: -95.850494 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -249.767886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.767886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.767886 (E_RNA) where: Base-Base interactions energy: -190.242 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.438 local terms energy: -59.087475 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -4.338 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -230.434605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.434605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.434605 (E_RNA) where: Base-Base interactions energy: -145.484 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.157 local terms energy: -84.793467 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -189.471513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.471513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.471513 (E_RNA) where: Base-Base interactions energy: -115.796 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.474 local terms energy: -73.201467 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -107.060348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.060348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.060348 (E_RNA) where: Base-Base interactions energy: -41.378 where: short stacking energy: -30.527 Base-Backbone interact. energy: -0.689 local terms energy: -64.993183 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -99.408648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.408648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.408648 (E_RNA) where: Base-Base interactions energy: -41.128 where: short stacking energy: -41.128 Base-Backbone interact. energy: -0.097 local terms energy: -58.183989 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -5.281 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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -317.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656479 (E_RNA) where: Base-Base interactions energy: -219.013 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.987 local terms energy: -97.656379 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -313.789271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.789271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.789271 (E_RNA) where: Base-Base interactions energy: -211.119 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.261 local terms energy: -102.408641 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -299.882311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.882311 (E_RNA) where: Base-Base interactions energy: -206.465 where: short stacking energy: -86.476 Base-Backbone interact. energy: -0.061 local terms energy: -93.356072 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -308.662523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662523 (E_RNA) where: Base-Base interactions energy: -207.630 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.221 local terms energy: -100.810896 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -282.311407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.311407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.311407 (E_RNA) where: Base-Base interactions energy: -191.748 where: short stacking energy: -88.134 Base-Backbone interact. energy: -0.167 local terms energy: -90.395911 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -275.588050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.588050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.588050 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -75.699 Base-Backbone interact. energy: -0.105 local terms energy: -82.585163 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -241.225734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225734 (E_RNA) where: Base-Base interactions energy: -150.992 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.139 local terms energy: -90.094810 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -21.684 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -169.380200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.380200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.380200 (E_RNA) where: Base-Base interactions energy: -97.013 where: short stacking energy: -48.482 Base-Backbone interact. energy: 2.804 local terms energy: -75.171940 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -13.962 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -92.302691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.302691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.302691 (E_RNA) where: Base-Base interactions energy: -26.793 where: short stacking energy: -25.040 Base-Backbone interact. energy: -0.953 local terms energy: -64.556943 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: 4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -88.811699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.811699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.811699 (E_RNA) where: Base-Base interactions energy: -33.518 where: short stacking energy: -21.613 Base-Backbone interact. energy: -1.003 local terms energy: -54.290636 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: 1.835 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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -311.978220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.978220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.978220 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.718 local terms energy: -94.555658 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -310.218452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.218452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.218452 (E_RNA) where: Base-Base interactions energy: -215.795 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.666 local terms energy: -93.757392 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -298.835099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.835099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.835099 (E_RNA) where: Base-Base interactions energy: -206.019 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.232 local terms energy: -92.583851 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -21.353 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -294.111775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111775 (E_RNA) where: Base-Base interactions energy: -201.365 where: short stacking energy: -85.656 Base-Backbone interact. energy: -0.451 local terms energy: -92.295739 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -273.471326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.471326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.471326 (E_RNA) where: Base-Base interactions energy: -184.857 where: short stacking energy: -75.825 Base-Backbone interact. energy: 0.077 local terms energy: -88.691266 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -241.098254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.098254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.098254 (E_RNA) where: Base-Base interactions energy: -163.758 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.061 local terms energy: -77.278826 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -224.209102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.209102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.209102 (E_RNA) where: Base-Base interactions energy: -139.873 where: short stacking energy: -66.477 Base-Backbone interact. energy: -0.023 local terms energy: -84.313391 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -101.477506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.477506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.477506 (E_RNA) where: Base-Base interactions energy: -36.195 where: short stacking energy: -25.141 Base-Backbone interact. energy: -1.002 local terms energy: -64.280560 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -172.027268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.027268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.027268 (E_RNA) where: Base-Base interactions energy: -94.656 where: short stacking energy: -43.642 Base-Backbone interact. energy: 2.470 local terms energy: -79.842131 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -103.104169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.104169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.104169 (E_RNA) where: Base-Base interactions energy: -43.516 where: short stacking energy: -40.143 Base-Backbone interact. energy: 0.693 local terms energy: -60.281204 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -5.092 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -311.938501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.938501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.938501 (E_RNA) where: Base-Base interactions energy: -217.364 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.186 local terms energy: -94.387953 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -316.834431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.834431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.834431 (E_RNA) where: Base-Base interactions energy: -218.269 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.182 local terms energy: -98.383777 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -291.979774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.979774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.979774 (E_RNA) where: Base-Base interactions energy: -196.907 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.228 local terms energy: -94.844610 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -290.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721052 (E_RNA) where: Base-Base interactions energy: -204.769 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.410 local terms energy: -85.541881 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -8.116 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -253.896683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.896683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.896683 (E_RNA) where: Base-Base interactions energy: -163.658 where: short stacking energy: -83.148 Base-Backbone interact. energy: -0.043 local terms energy: -90.195062 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -270.971464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.971464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.971464 (E_RNA) where: Base-Base interactions energy: -189.058 where: short stacking energy: -75.012 Base-Backbone interact. energy: -1.385 local terms energy: -80.528158 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -21.809 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -212.862910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.862910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.862910 (E_RNA) where: Base-Base interactions energy: -137.163 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.399 local terms energy: -75.300697 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -126.760916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.760916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.760916 (E_RNA) where: Base-Base interactions energy: -70.317 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.118 local terms energy: -56.325207 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -170.305196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.305196 (E_RNA) where: Base-Base interactions energy: -102.394 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.087 local terms energy: -67.823669 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -9.210 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -89.369958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.369958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.369958 (E_RNA) where: Base-Base interactions energy: -28.440 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.246 local terms energy: -60.684721 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -313.943690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.943690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943690 (E_RNA) where: Base-Base interactions energy: -214.196 where: short stacking energy: -94.341 Base-Backbone interact. energy: -2.053 local terms energy: -97.694833 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -319.583968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.583968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.583968 (E_RNA) where: Base-Base interactions energy: -214.403 where: short stacking energy: -93.844 Base-Backbone interact. energy: -1.131 local terms energy: -104.049735 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -301.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.855666 (E_RNA) where: Base-Base interactions energy: -208.318 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.754 local terms energy: -92.784556 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -27.586 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -293.711701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.711701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.711701 (E_RNA) where: Base-Base interactions energy: -204.452 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.181 local terms energy: -89.077770 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -13.465 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -268.147604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.147604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.147604 (E_RNA) where: Base-Base interactions energy: -171.913 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.006 local terms energy: -96.228176 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -268.461252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461252 (E_RNA) where: Base-Base interactions energy: -190.537 where: short stacking energy: -78.856 Base-Backbone interact. energy: 0.325 local terms energy: -78.249703 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -18.171 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -210.176723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.176723 (E_RNA) where: Base-Base interactions energy: -127.951 where: short stacking energy: -63.117 Base-Backbone interact. energy: -0.117 local terms energy: -82.109194 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -168.933128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.933128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.933128 (E_RNA) where: Base-Base interactions energy: -104.578 where: short stacking energy: -56.000 Base-Backbone interact. energy: -0.724 local terms energy: -63.631600 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -130.712786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.712786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.712786 (E_RNA) where: Base-Base interactions energy: -73.907 where: short stacking energy: -45.050 Base-Backbone interact. energy: -0.656 local terms energy: -56.149454 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -4.907 flat angles P-C4'-P energy: -13.036 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -94.981069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.981069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.981069 (E_RNA) where: Base-Base interactions energy: -27.135 where: short stacking energy: -26.871 Base-Backbone interact. energy: 1.426 local terms energy: -69.272487 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -321.416707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.416707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.416707 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -91.287 Base-Backbone interact. energy: -1.080 local terms energy: -102.123004 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -299.141246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.141246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.141246 (E_RNA) where: Base-Base interactions energy: -203.116 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.776 local terms energy: -95.249198 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -24.188 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -301.019086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.019086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.019086 (E_RNA) where: Base-Base interactions energy: -204.793 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.681 local terms energy: -95.545614 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -304.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122864 (E_RNA) where: Base-Base interactions energy: -209.585 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.583 local terms energy: -93.955239 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -25.938 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -283.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463951 (E_RNA) where: Base-Base interactions energy: -192.917 where: short stacking energy: -79.954 Base-Backbone interact. energy: -0.071 local terms energy: -90.476092 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -253.151754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.151754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.151754 (E_RNA) where: Base-Base interactions energy: -161.464 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.062 local terms energy: -91.626406 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -19.498 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -213.907481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907481 (E_RNA) where: Base-Base interactions energy: -132.773 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.332 local terms energy: -80.801637 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -177.374331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.374331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.374331 (E_RNA) where: Base-Base interactions energy: -110.646 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.078 local terms energy: -66.649579 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -91.790844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.790844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.790844 (E_RNA) where: Base-Base interactions energy: -30.517 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.245 local terms energy: -61.028092 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -11.593 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: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -89.871620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.871620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.871620 (E_RNA) where: Base-Base interactions energy: -37.961 where: short stacking energy: -37.502 Base-Backbone interact. energy: 0.406 local terms energy: -52.316392 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -5.056 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -314.452522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.452522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.452522 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.023 local terms energy: -94.892265 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -24.293 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -306.703148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.703148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.703148 (E_RNA) where: Base-Base interactions energy: -211.559 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.170 local terms energy: -94.974104 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -25.483 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -304.250823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.250823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.250823 (E_RNA) where: Base-Base interactions energy: -200.694 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.009 local terms energy: -103.548629 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -289.863769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.863769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.863769 (E_RNA) where: Base-Base interactions energy: -196.291 where: short stacking energy: -75.758 Base-Backbone interact. energy: -0.587 local terms energy: -92.985994 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -281.157330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.157330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.157330 (E_RNA) where: Base-Base interactions energy: -190.443 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.677 local terms energy: -90.037115 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -12.387 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -243.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.733556 (E_RNA) where: Base-Base interactions energy: -153.238 where: short stacking energy: -76.362 Base-Backbone interact. energy: 0.087 local terms energy: -90.582504 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -218.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.170106 (E_RNA) where: Base-Base interactions energy: -141.374 where: short stacking energy: -68.147 Base-Backbone interact. energy: -0.140 local terms energy: -76.655724 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -17.653 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -207.892997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.892997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.892997 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.337 local terms energy: -75.326267 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -103.822852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.822852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.822852 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -37.457 Base-Backbone interact. energy: 0.928 local terms energy: -63.169367 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -10.864 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -97.822963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.822963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.822963 (E_RNA) where: Base-Base interactions energy: -38.354 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.145 local terms energy: -59.323532 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: 4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -315.254220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.254220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.254220 (E_RNA) where: Base-Base interactions energy: -212.565 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.706 local terms energy: -101.983199 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -24.727 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -304.514308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.514308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.514308 (E_RNA) where: Base-Base interactions energy: -208.550 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.234 local terms energy: -95.730612 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -18.889 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -293.263959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.263959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.263959 (E_RNA) where: Base-Base interactions energy: -204.962 where: short stacking energy: -91.767 Base-Backbone interact. energy: -0.017 local terms energy: -88.285456 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -295.219494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.219494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.219494 (E_RNA) where: Base-Base interactions energy: -205.838 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.074 local terms energy: -89.306940 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -282.532187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532187 (E_RNA) where: Base-Base interactions energy: -200.417 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.990 local terms energy: -81.125705 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -233.534690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.534690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.534690 (E_RNA) where: Base-Base interactions energy: -155.916 where: short stacking energy: -68.650 Base-Backbone interact. energy: 0.439 local terms energy: -78.058111 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -15.464 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -227.493476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.493476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.493476 (E_RNA) where: Base-Base interactions energy: -152.494 where: short stacking energy: -64.169 Base-Backbone interact. energy: -0.320 local terms energy: -74.679097 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -188.953179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.953179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.953179 (E_RNA) where: Base-Base interactions energy: -112.862 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.036 local terms energy: -76.054672 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -13.686 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -99.546177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.546177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.546177 (E_RNA) where: Base-Base interactions energy: -39.437 where: short stacking energy: -32.783 Base-Backbone interact. energy: 2.075 local terms energy: -62.184293 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -8.088 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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -89.668404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.668404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.668404 (E_RNA) where: Base-Base interactions energy: -33.711 where: short stacking energy: -8.848 Base-Backbone interact. energy: -0.341 local terms energy: -55.617158 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -326.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.744658 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.264 local terms energy: -104.905726 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -27.293 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -291.316244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.316244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.316244 (E_RNA) where: Base-Base interactions energy: -203.436 where: short stacking energy: -73.146 Base-Backbone interact. energy: 0.255 local terms energy: -88.135928 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -304.624665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.624665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.624665 (E_RNA) where: Base-Base interactions energy: -205.379 where: short stacking energy: -93.368 Base-Backbone interact. energy: -0.006 local terms energy: -99.239277 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -28.902 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -287.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.702728 (E_RNA) where: Base-Base interactions energy: -197.301 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.480 local terms energy: -89.922364 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -273.581041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.581041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.581041 (E_RNA) where: Base-Base interactions energy: -182.536 where: short stacking energy: -77.567 Base-Backbone interact. energy: -1.521 local terms energy: -89.524585 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.097 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -232.936199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.936199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.936199 (E_RNA) where: Base-Base interactions energy: -155.030 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.456 local terms energy: -77.450802 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -235.390103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.390103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.390103 (E_RNA) where: Base-Base interactions energy: -156.044 where: short stacking energy: -73.321 Base-Backbone interact. energy: -0.099 local terms energy: -79.246384 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -19.240 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -197.146253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.146253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.146253 (E_RNA) where: Base-Base interactions energy: -133.633 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.244 local terms energy: -63.269179 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -10.408 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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -100.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.118827 (E_RNA) where: Base-Base interactions energy: -43.815 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.134 local terms energy: -56.170015 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -99.358872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.358872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.358872 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.045 local terms energy: -61.085896 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -317.213315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.213315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.213315 (E_RNA) where: Base-Base interactions energy: -218.105 where: short stacking energy: -90.877 Base-Backbone interact. energy: -2.203 local terms energy: -96.905801 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -28.338 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -307.783687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.783687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.783687 (E_RNA) where: Base-Base interactions energy: -215.695 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.040 local terms energy: -92.048916 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -15.474 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -305.507589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.507589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.507589 (E_RNA) where: Base-Base interactions energy: -205.159 where: short stacking energy: -91.006 Base-Backbone interact. energy: -1.306 local terms energy: -99.043448 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -275.324157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.324157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.324157 (E_RNA) where: Base-Base interactions energy: -182.383 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.935 local terms energy: -92.006152 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -270.302920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.302920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.302920 (E_RNA) where: Base-Base interactions energy: -186.837 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.838 local terms energy: -82.628243 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -242.222248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.222248 (E_RNA) where: Base-Base interactions energy: -156.888 where: short stacking energy: -74.679 Base-Backbone interact. energy: -0.192 local terms energy: -85.142803 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -20.385 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -228.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.250565 (E_RNA) where: Base-Base interactions energy: -145.137 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.010 local terms energy: -83.103508 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -11.678 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -229.707797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.707797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.707797 (E_RNA) where: Base-Base interactions energy: -146.594 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.016 local terms energy: -83.098269 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -13.019 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -105.915810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.915810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.915810 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.113 local terms energy: -54.119423 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -91.757960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.757960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.757960 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -22.100 Base-Backbone interact. energy: -0.190 local terms energy: -58.268137 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -0.842 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -320.832178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.832178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.832178 (E_RNA) where: Base-Base interactions energy: -220.587 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.832 local terms energy: -99.413201 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -15.075 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -310.801414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.801414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.801414 (E_RNA) where: Base-Base interactions energy: -213.946 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.437 local terms energy: -96.418670 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -297.205250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.205250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.205250 (E_RNA) where: Base-Base interactions energy: -209.403 where: short stacking energy: -84.466 Base-Backbone interact. energy: -1.147 local terms energy: -86.654566 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -290.600654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.600654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.600654 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -81.310 Base-Backbone interact. energy: 0.444 local terms energy: -92.040644 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -262.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.926718 (E_RNA) where: Base-Base interactions energy: -170.824 where: short stacking energy: -76.003 Base-Backbone interact. energy: -1.302 local terms energy: -90.800532 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -231.399622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.399622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.399622 (E_RNA) where: Base-Base interactions energy: -143.082 where: short stacking energy: -67.030 Base-Backbone interact. energy: -0.019 local terms energy: -88.299002 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -20.208 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -229.455881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.455881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.455881 (E_RNA) where: Base-Base interactions energy: -156.785 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.208 local terms energy: -72.463207 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -216.983122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.983122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.983122 (E_RNA) where: Base-Base interactions energy: -146.050 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.211 local terms energy: -70.722725 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -98.165390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.165390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.165390 (E_RNA) where: Base-Base interactions energy: -32.235 where: short stacking energy: -32.235 Base-Backbone interact. energy: 0.009 local terms energy: -65.939352 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -102.704511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.704511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.704511 (E_RNA) where: Base-Base interactions energy: -34.609 where: short stacking energy: -34.609 Base-Backbone interact. energy: 2.624 local terms energy: -70.718761 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -317.550884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.550884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.550884 (E_RNA) where: Base-Base interactions energy: -222.738 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.473 local terms energy: -94.340205 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -305.584759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.584759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.584759 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.351 local terms energy: -101.046427 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -302.280824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.280824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.280824 (E_RNA) where: Base-Base interactions energy: -209.727 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.993 local terms energy: -91.560992 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -296.903873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.903873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.903873 (E_RNA) where: Base-Base interactions energy: -197.124 where: short stacking energy: -79.823 Base-Backbone interact. energy: 0.681 local terms energy: -100.460942 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -232.971810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.971810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.971810 (E_RNA) where: Base-Base interactions energy: -147.415 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.182 local terms energy: -85.375634 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -269.465331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.465331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.465331 (E_RNA) where: Base-Base interactions energy: -188.633 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.596 local terms energy: -80.236097 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -217.016750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.016750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.016750 (E_RNA) where: Base-Base interactions energy: -134.738 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.642 local terms energy: -81.636620 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -227.381965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.381965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.381965 (E_RNA) where: Base-Base interactions energy: -148.401 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.415 local terms energy: -78.565775 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -101.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925677 (E_RNA) where: Base-Base interactions energy: -34.593 where: short stacking energy: -27.107 Base-Backbone interact. energy: -0.035 local terms energy: -67.297798 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -8.126 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -92.177861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.177861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.177861 (E_RNA) where: Base-Base interactions energy: -32.781 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.232 local terms energy: -59.164411 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -323.445920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.445920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.445920 (E_RNA) where: Base-Base interactions energy: -221.408 where: short stacking energy: -94.884 Base-Backbone interact. energy: -1.801 local terms energy: -100.237055 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -25.711 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -300.176366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.176366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.176366 (E_RNA) where: Base-Base interactions energy: -211.312 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.268 local terms energy: -88.596464 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -308.568666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.568666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.568666 (E_RNA) where: Base-Base interactions energy: -210.537 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.688 local terms energy: -97.343328 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -291.970165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.970165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.970165 (E_RNA) where: Base-Base interactions energy: -194.216 where: short stacking energy: -85.418 Base-Backbone interact. energy: -0.550 local terms energy: -97.204559 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.648 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -234.675719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.675719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.675719 (E_RNA) where: Base-Base interactions energy: -146.661 where: short stacking energy: -71.721 Base-Backbone interact. energy: 1.852 local terms energy: -89.866843 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -273.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.134743 (E_RNA) where: Base-Base interactions energy: -183.195 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.222 local terms energy: -89.717066 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.525 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -179.627881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.627881 (E_RNA) where: Base-Base interactions energy: -105.500 where: short stacking energy: -52.826 Base-Backbone interact. energy: -0.121 local terms energy: -74.006973 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -11.842 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -204.342391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.342391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.342391 (E_RNA) where: Base-Base interactions energy: -128.631 where: short stacking energy: -57.543 Base-Backbone interact. energy: 1.709 local terms energy: -77.420287 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -136.247692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.247692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.247692 (E_RNA) where: Base-Base interactions energy: -68.944 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.232 local terms energy: -67.071633 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -95.129205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.129205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.129205 (E_RNA) where: Base-Base interactions energy: -42.072 where: short stacking energy: -28.608 Base-Backbone interact. energy: -0.702 local terms energy: -52.355558 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -15.263 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -304.610688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.610688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.610688 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.277 local terms energy: -88.289750 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -314.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.487119 (E_RNA) where: Base-Base interactions energy: -221.157 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.195 local terms energy: -93.135183 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -300.272702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.272702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.272702 (E_RNA) where: Base-Base interactions energy: -204.578 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.726 local terms energy: -94.969363 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -25.764 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -304.159250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.159250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.159250 (E_RNA) where: Base-Base interactions energy: -207.842 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.235 local terms energy: -96.082429 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -24.135 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -279.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.952126 (E_RNA) where: Base-Base interactions energy: -186.329 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.407 local terms energy: -93.216126 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -226.490551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.490551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.490551 (E_RNA) where: Base-Base interactions energy: -149.378 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.098 local terms energy: -77.015087 where: bonds (distance) C4'-P energy: -5.800 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -17.904 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -211.364965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.364965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.364965 (E_RNA) where: Base-Base interactions energy: -139.952 where: short stacking energy: -55.947 Base-Backbone interact. energy: -0.131 local terms energy: -71.282651 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -183.173911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.173911 (E_RNA) where: Base-Base interactions energy: -117.509 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.231 local terms energy: -65.433407 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -12.696 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: 410 Temperature: 1.300000 Total energy: -91.909353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.909353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.909353 (E_RNA) where: Base-Base interactions energy: -26.286 where: short stacking energy: -25.708 Base-Backbone interact. energy: -0.874 local terms energy: -64.749315 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -85.617282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.617282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.617282 (E_RNA) where: Base-Base interactions energy: -33.431 where: short stacking energy: -33.431 Base-Backbone interact. energy: -0.409 local terms energy: -51.778234 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -293.226557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.226557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.226557 (E_RNA) where: Base-Base interactions energy: -202.769 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.169 local terms energy: -90.288900 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -302.383892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.383892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.383892 (E_RNA) where: Base-Base interactions energy: -205.517 where: short stacking energy: -95.860 Base-Backbone interact. energy: -0.499 local terms energy: -96.367292 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -307.356552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.356552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.356552 (E_RNA) where: Base-Base interactions energy: -210.015 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.277 local terms energy: -97.064741 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -289.845186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.845186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.845186 (E_RNA) where: Base-Base interactions energy: -195.873 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.960 local terms energy: -93.011647 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -293.032605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.032605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.032605 (E_RNA) where: Base-Base interactions energy: -205.129 where: short stacking energy: -87.652 Base-Backbone interact. energy: -0.881 local terms energy: -87.022329 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -198.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.508481 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.036 local terms energy: -73.581646 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -221.636895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.636895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636895 (E_RNA) where: Base-Base interactions energy: -151.361 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.496 local terms energy: -69.779754 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -231.905477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.905477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.905477 (E_RNA) where: Base-Base interactions energy: -154.644 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.019 local terms energy: -77.242812 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -107.645815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.645815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.645815 (E_RNA) where: Base-Base interactions energy: -48.205 where: short stacking energy: -44.353 Base-Backbone interact. energy: -0.105 local terms energy: -59.336055 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -106.102273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.102273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.102273 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -23.222 Base-Backbone interact. energy: -0.260 local terms energy: -64.348808 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: 3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -307.734225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.734225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.734225 (E_RNA) where: Base-Base interactions energy: -210.839 where: short stacking energy: -89.360 Base-Backbone interact. energy: -0.207 local terms energy: -96.688705 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.047 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -314.453818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.453818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.453818 (E_RNA) where: Base-Base interactions energy: -216.761 where: short stacking energy: -85.522 Base-Backbone interact. energy: -1.256 local terms energy: -96.437610 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -309.159635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.159635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.159635 (E_RNA) where: Base-Base interactions energy: -210.812 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.916 local terms energy: -97.431879 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -24.149 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -305.603018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.603018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.603018 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.242 local terms energy: -98.240185 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -285.619159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.619159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.619159 (E_RNA) where: Base-Base interactions energy: -197.728 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.055 local terms energy: -87.835537 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -207.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.121439 (E_RNA) where: Base-Base interactions energy: -129.106 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.111 local terms energy: -77.904731 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -16.037 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -237.998689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.998689 (E_RNA) where: Base-Base interactions energy: -155.074 where: short stacking energy: -80.517 Base-Backbone interact. energy: -0.003 local terms energy: -82.921281 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -204.646640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.646640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.646640 (E_RNA) where: Base-Base interactions energy: -143.385 where: short stacking energy: -71.783 Base-Backbone interact. energy: -0.835 local terms energy: -60.426101 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -93.023703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.023703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.023703 (E_RNA) where: Base-Base interactions energy: -32.220 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.609 local terms energy: -60.195433 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -8.962 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -109.529908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.529908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.529908 (E_RNA) where: Base-Base interactions energy: -59.083 where: short stacking energy: -27.609 Base-Backbone interact. energy: -0.371 local terms energy: -50.075532 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -0.475 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -309.153522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.153522 (E_RNA) where: Base-Base interactions energy: -213.495 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.500 local terms energy: -95.159261 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -20.541 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -321.201049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.201049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.201049 (E_RNA) where: Base-Base interactions energy: -218.435 where: short stacking energy: -89.321 Base-Backbone interact. energy: -1.055 local terms energy: -101.711707 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -27.804 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -302.728795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.728795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.728795 (E_RNA) where: Base-Base interactions energy: -210.108 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.396 local terms energy: -92.225195 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -23.929 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -298.676657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.676657 (E_RNA) where: Base-Base interactions energy: -206.424 where: short stacking energy: -81.364 Base-Backbone interact. energy: -1.423 local terms energy: -90.828903 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -24.770 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -284.214948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.214948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.214948 (E_RNA) where: Base-Base interactions energy: -194.728 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.058 local terms energy: -89.429052 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -210.264438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.264438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.264438 (E_RNA) where: Base-Base interactions energy: -134.337 where: short stacking energy: -60.480 Base-Backbone interact. energy: 0.808 local terms energy: -76.735811 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -185.234427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.234427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.234427 (E_RNA) where: Base-Base interactions energy: -108.871 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.278 local terms energy: -76.084686 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -211.035084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.035084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.035084 (E_RNA) where: Base-Base interactions energy: -134.614 where: short stacking energy: -63.107 Base-Backbone interact. energy: -0.005 local terms energy: -76.416610 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -96.470333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.470333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.470333 (E_RNA) where: Base-Base interactions energy: -39.314 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.411 local terms energy: -56.745912 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -88.719692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.719692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.719692 (E_RNA) where: Base-Base interactions energy: -31.755 where: short stacking energy: -28.172 Base-Backbone interact. energy: -0.414 local terms energy: -56.550611 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -316.612605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.612605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612605 (E_RNA) where: Base-Base interactions energy: -217.565 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.377 local terms energy: -98.670126 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -307.176091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.176091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.176091 (E_RNA) where: Base-Base interactions energy: -224.007 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.312 local terms energy: -82.856934 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -297.585886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.585886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.585886 (E_RNA) where: Base-Base interactions energy: -200.432 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.005 local terms energy: -97.149109 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.276 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -298.363707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.363707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.363707 (E_RNA) where: Base-Base interactions energy: -210.072 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.249 local terms energy: -88.041929 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -244.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.175149 (E_RNA) where: Base-Base interactions energy: -156.596 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.454 local terms energy: -87.125538 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -252.442840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.442840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.442840 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -68.833 Base-Backbone interact. energy: -1.288 local terms energy: -80.685505 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -194.742684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.742684 (E_RNA) where: Base-Base interactions energy: -120.591 where: short stacking energy: -57.239 Base-Backbone interact. energy: -0.252 local terms energy: -73.900074 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -185.633481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.633481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.633481 (E_RNA) where: Base-Base interactions energy: -118.268 where: short stacking energy: -50.166 Base-Backbone interact. energy: -0.988 local terms energy: -66.378358 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -124.612421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.612421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.612421 (E_RNA) where: Base-Base interactions energy: -50.666 where: short stacking energy: -41.506 Base-Backbone interact. energy: -0.478 local terms energy: -73.468294 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -12.799 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: 414 Temperature: 1.350000 Total energy: -100.230561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.230561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.230561 (E_RNA) where: Base-Base interactions energy: -36.638 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.293 local terms energy: -63.299933 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -12.393 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -318.394449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.394449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.394449 (E_RNA) where: Base-Base interactions energy: -213.566 where: short stacking energy: -90.828 Base-Backbone interact. energy: -1.189 local terms energy: -103.640158 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -298.703047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.703047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.703047 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.549 local terms energy: -90.322351 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -302.700274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.700274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.700274 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -90.818 Base-Backbone interact. energy: 0.651 local terms energy: -96.673096 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -301.747296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.747296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.747296 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -91.597 Base-Backbone interact. energy: -1.237 local terms energy: -91.394198 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -27.607 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -248.158437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.158437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.158437 (E_RNA) where: Base-Base interactions energy: -152.315 where: short stacking energy: -78.111 Base-Backbone interact. energy: -0.009 local terms energy: -95.834014 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -256.010033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.010033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.010033 (E_RNA) where: Base-Base interactions energy: -172.529 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.001 local terms energy: -83.480332 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -5.160 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -199.192249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.192249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.192249 (E_RNA) where: Base-Base interactions energy: -123.293 where: short stacking energy: -56.855 Base-Backbone interact. energy: -0.806 local terms energy: -75.093612 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -169.539275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.539275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.539275 (E_RNA) where: Base-Base interactions energy: -111.284 where: short stacking energy: -55.177 Base-Backbone interact. energy: -0.744 local terms energy: -57.511964 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -6.701 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -92.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.838020 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -37.417 Base-Backbone interact. energy: 0.491 local terms energy: -56.611713 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -11.418 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -105.165768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.165768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.165768 (E_RNA) where: Base-Base interactions energy: -40.912 where: short stacking energy: -38.250 Base-Backbone interact. energy: 0.002 local terms energy: -64.255123 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -7.249 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -301.086473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.086473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.086473 (E_RNA) where: Base-Base interactions energy: -209.447 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.044 local terms energy: -91.595613 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -306.257451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.257451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.257451 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -86.959 Base-Backbone interact. energy: -1.707 local terms energy: -92.569878 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -298.427418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.427418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.427418 (E_RNA) where: Base-Base interactions energy: -206.139 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.105 local terms energy: -92.183145 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -299.996028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.996028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.996028 (E_RNA) where: Base-Base interactions energy: -201.698 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.776 local terms energy: -97.521611 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -23.736 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -250.356302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.356302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.356302 (E_RNA) where: Base-Base interactions energy: -160.176 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.245 local terms energy: -89.935474 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -233.678021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.678021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.678021 (E_RNA) where: Base-Base interactions energy: -155.243 where: short stacking energy: -74.393 Base-Backbone interact. energy: 1.071 local terms energy: -79.505962 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -17.341 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: 416 Temperature: 1.200000 Total energy: -168.084976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.084976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.084976 (E_RNA) where: Base-Base interactions energy: -92.607 where: short stacking energy: -56.015 Base-Backbone interact. energy: -0.100 local terms energy: -75.378204 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -181.182481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.182481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.182481 (E_RNA) where: Base-Base interactions energy: -106.425 where: short stacking energy: -51.755 Base-Backbone interact. energy: -0.216 local terms energy: -74.541286 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -108.619804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.619804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.619804 (E_RNA) where: Base-Base interactions energy: -53.446 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.164 local terms energy: -55.009393 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -89.819455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.819455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.819455 (E_RNA) where: Base-Base interactions energy: -32.917 where: short stacking energy: -31.101 Base-Backbone interact. energy: -0.265 local terms energy: -56.637374 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -306.602340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.602340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.602340 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -81.884 Base-Backbone interact. energy: -0.221 local terms energy: -92.005695 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -314.787822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.787822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.787822 (E_RNA) where: Base-Base interactions energy: -217.976 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.593 local terms energy: -96.218831 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -25.774 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -296.114570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.114570 (E_RNA) where: Base-Base interactions energy: -191.584 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.460 local terms energy: -104.070848 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -257.584797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.584797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.584797 (E_RNA) where: Base-Base interactions energy: -166.594 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.623 local terms energy: -90.367571 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -289.071015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.071015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.071015 (E_RNA) where: Base-Base interactions energy: -198.214 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.455 local terms energy: -90.402141 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -217.681744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.681744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.681744 (E_RNA) where: Base-Base interactions energy: -143.720 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.353 local terms energy: -73.608789 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -12.673 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -178.576053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.576053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.576053 (E_RNA) where: Base-Base interactions energy: -105.312 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.035 local terms energy: -73.228693 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -180.349779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.349779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.349779 (E_RNA) where: Base-Base interactions energy: -113.794 where: short stacking energy: -55.330 Base-Backbone interact. energy: -0.102 local terms energy: -66.453627 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -87.717335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.717335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.717335 (E_RNA) where: Base-Base interactions energy: -24.383 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.206 local terms energy: -63.128105 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.396 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -99.366835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.366835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.366835 (E_RNA) where: Base-Base interactions energy: -41.548 where: short stacking energy: -41.548 Base-Backbone interact. energy: 0.304 local terms energy: -58.123120 where: bonds (distance) C4'-P energy: -8.540 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -314.465948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.465948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.465948 (E_RNA) where: Base-Base interactions energy: -221.852 where: short stacking energy: -82.729 Base-Backbone interact. energy: -0.596 local terms energy: -92.018012 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -21.364 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -310.116471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.116471 (E_RNA) where: Base-Base interactions energy: -218.943 where: short stacking energy: -86.961 Base-Backbone interact. energy: -0.085 local terms energy: -91.088717 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -297.922754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.922754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.922754 (E_RNA) where: Base-Base interactions energy: -207.555 where: short stacking energy: -87.457 Base-Backbone interact. energy: -1.566 local terms energy: -88.801558 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -260.283363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.283363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.283363 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -85.638 Base-Backbone interact. energy: -0.096 local terms energy: -76.372714 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -289.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.187750 (E_RNA) where: Base-Base interactions energy: -197.373 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.229 local terms energy: -91.585408 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -224.501583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.501583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.501583 (E_RNA) where: Base-Base interactions energy: -145.080 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.106 local terms energy: -79.315572 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -205.113861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.113861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.113861 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -65.805 Base-Backbone interact. energy: 1.886 local terms energy: -66.045072 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -181.423474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.423474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.423474 (E_RNA) where: Base-Base interactions energy: -112.179 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.068 local terms energy: -69.176985 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -89.364012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.364012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.364012 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -34.639 Base-Backbone interact. energy: 0.055 local terms energy: -48.172466 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: 4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -91.826608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.826608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.826608 (E_RNA) where: Base-Base interactions energy: -35.865 where: short stacking energy: -29.087 Base-Backbone interact. energy: -0.117 local terms energy: -55.844603 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -0.862 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -313.058517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.058517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.058517 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -89.589 Base-Backbone interact. energy: -1.999 local terms energy: -99.143602 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -24.989 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -315.562446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.562446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.562446 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.064 local terms energy: -88.799545 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -303.898793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.898793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.898793 (E_RNA) where: Base-Base interactions energy: -216.266 where: short stacking energy: -90.473 Base-Backbone interact. energy: -1.134 local terms energy: -86.498690 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -295.660451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.660451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.660451 (E_RNA) where: Base-Base interactions energy: -204.307 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.002 local terms energy: -91.350853 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -283.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.535920 (E_RNA) where: Base-Base interactions energy: -191.200 where: short stacking energy: -79.460 Base-Backbone interact. energy: 0.435 local terms energy: -92.771557 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -227.468883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468883 (E_RNA) where: Base-Base interactions energy: -156.092 where: short stacking energy: -75.414 Base-Backbone interact. energy: 1.027 local terms energy: -72.404018 where: bonds (distance) C4'-P energy: -7.885 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -205.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.828669 (E_RNA) where: Base-Base interactions energy: -126.543 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.089 local terms energy: -79.195904 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -205.940053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.940053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.940053 (E_RNA) where: Base-Base interactions energy: -130.351 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.369 local terms energy: -75.219183 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -104.419484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.419484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.419484 (E_RNA) where: Base-Base interactions energy: -43.181 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.174 local terms energy: -61.064816 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.617 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -88.674059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.674059 (E_RNA) where: Base-Base interactions energy: -32.681 where: short stacking energy: -22.334 Base-Backbone interact. energy: -0.191 local terms energy: -55.802151 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: 2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -316.604144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.604144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.604144 (E_RNA) where: Base-Base interactions energy: -215.347 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.031 local terms energy: -101.226003 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -309.887368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.887368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.887368 (E_RNA) where: Base-Base interactions energy: -212.745 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.064 local terms energy: -97.078320 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -310.246295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.246295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.246295 (E_RNA) where: Base-Base interactions energy: -212.518 where: short stacking energy: -82.675 Base-Backbone interact. energy: -0.607 local terms energy: -97.120989 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -26.397 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: 420 Temperature: 1.050000 Total energy: -301.693109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.693109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.693109 (E_RNA) where: Base-Base interactions energy: -209.101 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.615 local terms energy: -91.977769 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -25.769 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -286.102723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.102723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.102723 (E_RNA) where: Base-Base interactions energy: -197.728 where: short stacking energy: -85.891 Base-Backbone interact. energy: -1.740 local terms energy: -86.635126 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.150 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -226.159118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.159118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.159118 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.001 local terms energy: -87.384695 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -210.714384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.714384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.714384 (E_RNA) where: Base-Base interactions energy: -132.360 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.451 local terms energy: -77.903475 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -14.977 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -187.736711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.736711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.736711 (E_RNA) where: Base-Base interactions energy: -107.687 where: short stacking energy: -55.455 Base-Backbone interact. energy: -0.398 local terms energy: -79.651763 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -90.935772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.935772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.935772 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.148 local terms energy: -57.424881 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -96.921219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.921219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.921219 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -26.809 Base-Backbone interact. energy: 0.128 local terms energy: -58.825566 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -5.229 flat angles P-C4'-P energy: -9.982 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -314.466489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.466489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.466489 (E_RNA) where: Base-Base interactions energy: -217.868 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.668 local terms energy: -95.930782 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -310.472763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.472763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.472763 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -89.698 Base-Backbone interact. energy: -0.180 local terms energy: -94.342306 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -314.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.502895 (E_RNA) where: Base-Base interactions energy: -216.249 where: short stacking energy: -84.287 Base-Backbone interact. energy: -0.641 local terms energy: -97.613040 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -299.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.791595 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -84.759 Base-Backbone interact. energy: -0.698 local terms energy: -97.375367 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -289.035214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.035214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.035214 (E_RNA) where: Base-Base interactions energy: -201.663 where: short stacking energy: -82.418 Base-Backbone interact. energy: -1.235 local terms energy: -86.136726 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -228.510197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.510197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.510197 (E_RNA) where: Base-Base interactions energy: -157.732 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.024 local terms energy: -70.754039 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -197.222822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.222822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.222822 (E_RNA) where: Base-Base interactions energy: -128.018 where: short stacking energy: -63.121 Base-Backbone interact. energy: -0.335 local terms energy: -68.869549 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -7.926 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: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -97.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470859 (E_RNA) where: Base-Base interactions energy: -35.025 where: short stacking energy: -35.025 Base-Backbone interact. energy: 0.314 local terms energy: -62.759458 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -170.716605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.716605 (E_RNA) where: Base-Base interactions energy: -108.759 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.560 local terms energy: -61.397838 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -13.689 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -97.634509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.634509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.634509 (E_RNA) where: Base-Base interactions energy: -43.924 where: short stacking energy: -42.423 Base-Backbone interact. energy: -1.368 local terms energy: -52.342767 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -8.754 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -313.802782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.802782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.802782 (E_RNA) where: Base-Base interactions energy: -215.447 where: short stacking energy: -88.288 Base-Backbone interact. energy: -1.062 local terms energy: -97.294379 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -315.590200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.590200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.590200 (E_RNA) where: Base-Base interactions energy: -211.607 where: short stacking energy: -93.733 Base-Backbone interact. energy: -0.297 local terms energy: -103.685863 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -310.134714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.134714 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -94.019 Base-Backbone interact. energy: -0.255 local terms energy: -89.719362 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -298.486449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.486449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486449 (E_RNA) where: Base-Base interactions energy: -208.016 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.637 local terms energy: -89.833613 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -276.559661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.559661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.559661 (E_RNA) where: Base-Base interactions energy: -177.080 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.089 local terms energy: -99.391417 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -229.347156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.347156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.347156 (E_RNA) where: Base-Base interactions energy: -160.163 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.150 local terms energy: -69.034286 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -217.488569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.488569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.488569 (E_RNA) where: Base-Base interactions energy: -140.821 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.505 local terms energy: -76.163128 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -108.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.872660 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -36.243 Base-Backbone interact. energy: -1.098 local terms energy: -70.316555 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -177.154244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.154244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.154244 (E_RNA) where: Base-Base interactions energy: -106.289 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.127 local terms energy: -70.738686 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -94.092163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.092163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.092163 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -25.061 Base-Backbone interact. energy: -0.127 local terms energy: -59.713001 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -9.170 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -314.086271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.086271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.086271 (E_RNA) where: Base-Base interactions energy: -217.703 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.479 local terms energy: -95.904793 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -308.421924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.421924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.421924 (E_RNA) where: Base-Base interactions energy: -206.044 where: short stacking energy: -86.959 Base-Backbone interact. energy: -2.047 local terms energy: -100.331218 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -25.807 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -310.999736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.999736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.999736 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.103 local terms energy: -97.557559 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -25.603 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -302.016772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.016772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.016772 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.029 local terms energy: -99.407747 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -290.522211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.522211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.522211 (E_RNA) where: Base-Base interactions energy: -194.222 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.590 local terms energy: -95.710517 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -228.152166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.152166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.152166 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.160 local terms energy: -83.581549 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -216.051961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.051961 (E_RNA) where: Base-Base interactions energy: -134.809 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.012 local terms energy: -81.231341 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -179.544087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.544087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.544087 (E_RNA) where: Base-Base interactions energy: -103.408 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.282 local terms energy: -75.853998 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -100.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.113107 (E_RNA) where: Base-Base interactions energy: -46.297 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.152 local terms energy: -53.663926 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: 6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -98.606206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.606206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.606206 (E_RNA) where: Base-Base interactions energy: -38.207 where: short stacking energy: -33.966 Base-Backbone interact. energy: -0.131 local terms energy: -60.267977 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -311.146651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.146651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.146651 (E_RNA) where: Base-Base interactions energy: -213.913 where: short stacking energy: -92.082 Base-Backbone interact. energy: -0.525 local terms energy: -96.708424 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -26.984 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -308.852324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852324 (E_RNA) where: Base-Base interactions energy: -215.275 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.207 local terms energy: -93.370963 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -300.143237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.143237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.143237 (E_RNA) where: Base-Base interactions energy: -203.759 where: short stacking energy: -80.506 Base-Backbone interact. energy: -0.602 local terms energy: -95.782020 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -14.261 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: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -293.856531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.856531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.856531 (E_RNA) where: Base-Base interactions energy: -201.614 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.648 local terms energy: -91.594023 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -288.921907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.921907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.921907 (E_RNA) where: Base-Base interactions energy: -202.084 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.865 local terms energy: -85.972512 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.373 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -225.125999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.125999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.125999 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.016 local terms energy: -82.486613 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -203.574776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.574776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.574776 (E_RNA) where: Base-Base interactions energy: -128.771 where: short stacking energy: -57.007 Base-Backbone interact. energy: 0.291 local terms energy: -75.095597 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -181.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.265603 (E_RNA) where: Base-Base interactions energy: -102.523 where: short stacking energy: -51.865 Base-Backbone interact. energy: -0.265 local terms energy: -78.476983 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -8.694 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -94.522669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.522669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.522669 (E_RNA) where: Base-Base interactions energy: -33.053 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.667 local terms energy: -60.802830 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -86.546257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.546257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.546257 (E_RNA) where: Base-Base interactions energy: -33.368 where: short stacking energy: -32.945 Base-Backbone interact. energy: -0.366 local terms energy: -52.813001 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -14.307 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -314.435125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.435125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.435125 (E_RNA) where: Base-Base interactions energy: -219.164 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.325 local terms energy: -94.946829 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -299.662254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.662254 (E_RNA) where: Base-Base interactions energy: -213.681 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.080 local terms energy: -85.901568 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -304.544693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.544693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.544693 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -88.619 Base-Backbone interact. energy: -1.168 local terms energy: -96.682894 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -300.234412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.234412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.234412 (E_RNA) where: Base-Base interactions energy: -208.784 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.259 local terms energy: -91.191655 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -16.789 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -286.780500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.780500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.780500 (E_RNA) where: Base-Base interactions energy: -199.272 where: short stacking energy: -91.767 Base-Backbone interact. energy: 0.878 local terms energy: -88.386580 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -195.326766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.326766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.326766 (E_RNA) where: Base-Base interactions energy: -126.789 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.178 local terms energy: -68.359769 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -206.922706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.922706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.922706 (E_RNA) where: Base-Base interactions energy: -128.258 where: short stacking energy: -54.771 Base-Backbone interact. energy: -0.097 local terms energy: -78.568182 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -175.292358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.292358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.292358 (E_RNA) where: Base-Base interactions energy: -103.642 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.394 local terms energy: -71.256458 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -95.914409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.914409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.914409 (E_RNA) where: Base-Base interactions energy: -39.414 where: short stacking energy: -30.841 Base-Backbone interact. energy: -0.201 local terms energy: -56.299425 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -2.761 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -126.294686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.294686 (E_RNA) where: Base-Base interactions energy: -69.759 where: short stacking energy: -36.648 Base-Backbone interact. energy: 0.095 local terms energy: -56.630592 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -2.924 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -314.567484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.567484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.567484 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.156 local terms energy: -103.613998 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.777 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: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -308.390653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.390653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.390653 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.619 local terms energy: -94.167838 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -306.149250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.149250 (E_RNA) where: Base-Base interactions energy: -217.172 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.631 local terms energy: -88.346653 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -294.003344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.003344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.003344 (E_RNA) where: Base-Base interactions energy: -195.073 where: short stacking energy: -79.540 Base-Backbone interact. energy: -0.302 local terms energy: -98.627985 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -303.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.028422 (E_RNA) where: Base-Base interactions energy: -207.304 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.495 local terms energy: -95.228823 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -199.920408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.920408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.920408 (E_RNA) where: Base-Base interactions energy: -122.318 where: short stacking energy: -55.437 Base-Backbone interact. energy: -0.775 local terms energy: -76.827362 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -198.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.697126 (E_RNA) where: Base-Base interactions energy: -129.503 where: short stacking energy: -51.758 Base-Backbone interact. energy: -1.682 local terms energy: -67.512229 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.169 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -189.409138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.409138 (E_RNA) where: Base-Base interactions energy: -118.600 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.095 local terms energy: -70.713820 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -92.635932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.635932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.635932 (E_RNA) where: Base-Base interactions energy: -30.451 where: short stacking energy: -30.451 Base-Backbone interact. energy: -0.383 local terms energy: -61.802157 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -104.876184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.876184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.876184 (E_RNA) where: Base-Base interactions energy: -49.297 where: short stacking energy: -32.901 Base-Backbone interact. energy: -0.394 local terms energy: -55.185637 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -318.686584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.686584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.686584 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.008 local terms energy: -93.624832 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -310.797852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.797852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.797852 (E_RNA) where: Base-Base interactions energy: -217.069 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.006 local terms energy: -93.722952 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -23.442 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -311.600737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.600737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.600737 (E_RNA) where: Base-Base interactions energy: -209.959 where: short stacking energy: -80.769 Base-Backbone interact. energy: -1.016 local terms energy: -100.625844 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -283.827869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.827869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.827869 (E_RNA) where: Base-Base interactions energy: -189.800 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.520 local terms energy: -93.507773 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -272.860511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.860511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.860511 (E_RNA) where: Base-Base interactions energy: -182.407 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.469 local terms energy: -89.984526 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -227.882025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.882025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.882025 (E_RNA) where: Base-Base interactions energy: -134.703 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.464 local terms energy: -92.715352 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.620 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -234.314833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.314833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.314833 (E_RNA) where: Base-Base interactions energy: -160.062 where: short stacking energy: -62.055 Base-Backbone interact. energy: -0.068 local terms energy: -74.185021 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -12.632 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -185.924017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.924017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.924017 (E_RNA) where: Base-Base interactions energy: -113.249 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.085 local terms energy: -72.589887 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -95.856987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.856987 (E_RNA) where: Base-Base interactions energy: -31.864 where: short stacking energy: -31.864 Base-Backbone interact. energy: -0.097 local terms energy: -63.895910 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -12.191 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -100.968944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.968944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.968944 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.061 local terms energy: -59.976601 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -318.274316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274316 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -86.690 Base-Backbone interact. energy: -1.722 local terms energy: -99.866449 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -306.183916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.183916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.183916 (E_RNA) where: Base-Base interactions energy: -217.529 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.576 local terms energy: -88.078356 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -23.446 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -306.183429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.183429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.183429 (E_RNA) where: Base-Base interactions energy: -214.539 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.482 local terms energy: -91.161824 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -281.896814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.896814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.896814 (E_RNA) where: Base-Base interactions energy: -186.663 where: short stacking energy: -82.790 Base-Backbone interact. energy: -2.039 local terms energy: -93.195168 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -292.890142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.890142 (E_RNA) where: Base-Base interactions energy: -199.688 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.069 local terms energy: -93.133009 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.379 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -244.055511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.055511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.055511 (E_RNA) where: Base-Base interactions energy: -163.514 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.060 local terms energy: -80.481438 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -9.972 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -220.434910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.434910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.434910 (E_RNA) where: Base-Base interactions energy: -150.245 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.001 local terms energy: -70.189411 where: bonds (distance) C4'-P energy: -7.185 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -207.337616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.337616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337616 (E_RNA) where: Base-Base interactions energy: -129.517 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.003 local terms energy: -77.817173 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -93.723638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.723638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.723638 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -25.762 Base-Backbone interact. energy: -0.116 local terms energy: -63.927950 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -94.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.347335 (E_RNA) where: Base-Base interactions energy: -37.730 where: short stacking energy: -28.030 Base-Backbone interact. energy: 2.244 local terms energy: -58.860772 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -322.091520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.091520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.091520 (E_RNA) where: Base-Base interactions energy: -218.274 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.972 local terms energy: -102.846121 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -309.762985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.762985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.762985 (E_RNA) where: Base-Base interactions energy: -210.410 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.434 local terms energy: -98.919166 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -301.526842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.526842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.526842 (E_RNA) where: Base-Base interactions energy: -206.992 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.169 local terms energy: -94.365328 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -293.487183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.487183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.487183 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.752 local terms energy: -87.768404 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -299.170916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.170916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.170916 (E_RNA) where: Base-Base interactions energy: -202.805 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.096 local terms energy: -96.270479 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -243.691335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691335 (E_RNA) where: Base-Base interactions energy: -156.573 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.410 local terms energy: -86.708528 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -235.313009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.313009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.313009 (E_RNA) where: Base-Base interactions energy: -158.398 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.031 local terms energy: -76.883672 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -208.268025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.268025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.268025 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.078 local terms energy: -71.626525 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -105.376974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.376974 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.211 local terms energy: -59.689707 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -101.364512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.364512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.364512 (E_RNA) where: Base-Base interactions energy: -39.205 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.081 local terms energy: -62.077841 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -7.577 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: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -316.970913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.970913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.970913 (E_RNA) where: Base-Base interactions energy: -218.925 where: short stacking energy: -91.203 Base-Backbone interact. energy: -0.031 local terms energy: -98.015125 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -26.199 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -312.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.826516 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.325 local terms energy: -97.099871 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -291.602968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.602968 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -81.863 Base-Backbone interact. energy: -0.971 local terms energy: -87.735061 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -303.809007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.809007 (E_RNA) where: Base-Base interactions energy: -216.648 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.749 local terms energy: -86.412391 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -286.961243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.961243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.961243 (E_RNA) where: Base-Base interactions energy: -197.635 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.560 local terms energy: -88.766516 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.608 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -242.056304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.056304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.056304 (E_RNA) where: Base-Base interactions energy: -156.575 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.107 local terms energy: -85.374259 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -225.635372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.635372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.635372 (E_RNA) where: Base-Base interactions energy: -148.894 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.322 local terms energy: -76.419733 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -192.409862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.409862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.409862 (E_RNA) where: Base-Base interactions energy: -121.859 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.042 local terms energy: -70.509545 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -102.495514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.495514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.495514 (E_RNA) where: Base-Base interactions energy: -40.132 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.457 local terms energy: -61.906464 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -84.729130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.729130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.729130 (E_RNA) where: Base-Base interactions energy: -31.538 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.099 local terms energy: -53.092108 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: 3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -322.134001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134001 (E_RNA) where: Base-Base interactions energy: -221.415 where: short stacking energy: -95.001 Base-Backbone interact. energy: -0.051 local terms energy: -100.668003 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -302.229476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.229476 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -83.424 Base-Backbone interact. energy: -0.160 local terms energy: -92.557207 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -305.124648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.124648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.124648 (E_RNA) where: Base-Base interactions energy: -212.886 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.250 local terms energy: -91.988059 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -25.419 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -296.888408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.888408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.888408 (E_RNA) where: Base-Base interactions energy: -202.923 where: short stacking energy: -85.285 Base-Backbone interact. energy: -1.069 local terms energy: -92.896488 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -293.298040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.298040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.298040 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.599 local terms energy: -85.867024 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -234.386788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.386788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.386788 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.012 local terms energy: -83.503859 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -11.135 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -237.382752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.382752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.382752 (E_RNA) where: Base-Base interactions energy: -150.699 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.216 local terms energy: -86.467588 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -195.933735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.933735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.933735 (E_RNA) where: Base-Base interactions energy: -129.476 where: short stacking energy: -61.157 Base-Backbone interact. energy: 1.355 local terms energy: -67.812148 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -13.832 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -101.139928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.139928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.139928 (E_RNA) where: Base-Base interactions energy: -34.176 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.984 local terms energy: -65.980358 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -87.283305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.283305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.283305 (E_RNA) where: Base-Base interactions energy: -34.269 where: short stacking energy: -22.595 Base-Backbone interact. energy: -0.652 local terms energy: -52.362746 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: 1.639 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: 432 Temperature: 0.900000 Total energy: -303.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.253439 (E_RNA) where: Base-Base interactions energy: -211.849 where: short stacking energy: -84.226 Base-Backbone interact. energy: -0.024 local terms energy: -91.379676 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -22.532 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -312.333434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.333434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.333434 (E_RNA) where: Base-Base interactions energy: -218.519 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.908 local terms energy: -92.906624 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -306.815249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.815249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.815249 (E_RNA) where: Base-Base interactions energy: -212.777 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.037 local terms energy: -94.001239 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -26.998 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -291.590731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.590731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.590731 (E_RNA) where: Base-Base interactions energy: -202.978 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.056 local terms energy: -88.557368 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -284.238217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.238217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.238217 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -84.195 Base-Backbone interact. energy: 1.648 local terms energy: -91.843462 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -23.701 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -215.088651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.088651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.088651 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.057 local terms energy: -76.587674 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -14.871 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -229.137287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.137287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137287 (E_RNA) where: Base-Base interactions energy: -152.414 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.140 local terms energy: -76.583424 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.668 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -198.711537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.711537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.711537 (E_RNA) where: Base-Base interactions energy: -127.178 where: short stacking energy: -74.119 Base-Backbone interact. energy: -1.202 local terms energy: -70.331829 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -97.419186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.419186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.419186 (E_RNA) where: Base-Base interactions energy: -29.832 where: short stacking energy: -21.623 Base-Backbone interact. energy: -0.097 local terms energy: -67.490140 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.574 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: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -101.987717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.987717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.987717 (E_RNA) where: Base-Base interactions energy: -47.618 where: short stacking energy: -23.362 Base-Backbone interact. energy: -0.035 local terms energy: -54.334918 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -311.317578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.317578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.317578 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.002 local terms energy: -104.422184 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -302.305799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.305799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.305799 (E_RNA) where: Base-Base interactions energy: -206.629 where: short stacking energy: -84.246 Base-Backbone interact. energy: -3.027 local terms energy: -92.650063 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -25.628 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -308.772503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.772503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.772503 (E_RNA) where: Base-Base interactions energy: -210.588 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.015 local terms energy: -98.169638 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -27.247 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -285.029208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.029208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.029208 (E_RNA) where: Base-Base interactions energy: -200.905 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.198 local terms energy: -83.925958 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -20.293 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -290.983164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.983164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983164 (E_RNA) where: Base-Base interactions energy: -202.100 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.113 local terms energy: -88.769665 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -14.528 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -192.408499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.408499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.408499 (E_RNA) where: Base-Base interactions energy: -114.981 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.287 local terms energy: -77.140094 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -12.032 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: 433 Temperature: 1.200000 Total energy: -177.030183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.030183 (E_RNA) where: Base-Base interactions energy: -111.111 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.061 local terms energy: -65.858034 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -8.669 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -191.339780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.339780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.339780 (E_RNA) where: Base-Base interactions energy: -122.307 where: short stacking energy: -49.315 Base-Backbone interact. energy: -1.610 local terms energy: -67.423000 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -1.867 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -92.413717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.413717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.413717 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.110 local terms energy: -61.742023 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 0.888 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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -93.286139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.286139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.286139 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.431 local terms energy: -53.542404 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -1.773 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -313.195355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.195355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.195355 (E_RNA) where: Base-Base interactions energy: -211.780 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.438 local terms energy: -100.977972 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -316.955088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.955088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.955088 (E_RNA) where: Base-Base interactions energy: -221.815 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.022 local terms energy: -95.118193 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -309.866841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.866841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.866841 (E_RNA) where: Base-Base interactions energy: -208.609 where: short stacking energy: -91.050 Base-Backbone interact. energy: -1.068 local terms energy: -100.190227 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -295.267526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.267526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.267526 (E_RNA) where: Base-Base interactions energy: -201.584 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.759 local terms energy: -92.925222 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -15.381 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -283.028416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.028416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.028416 (E_RNA) where: Base-Base interactions energy: -192.636 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.618 local terms energy: -89.775067 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.099 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: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -214.465282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.465282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.465282 (E_RNA) where: Base-Base interactions energy: -132.290 where: short stacking energy: -62.233 Base-Backbone interact. energy: -0.156 local terms energy: -82.019106 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -209.360794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.360794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.360794 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.968 local terms energy: -62.339710 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -176.507785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.507785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.507785 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -59.658 Base-Backbone interact. energy: 0.138 local terms energy: -67.153672 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -97.908104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.908104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.908104 (E_RNA) where: Base-Base interactions energy: -37.030 where: short stacking energy: -32.739 Base-Backbone interact. energy: -1.191 local terms energy: -59.686891 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -0.663 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -89.843300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.843300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.843300 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -32.018 Base-Backbone interact. energy: 0.087 local terms energy: -44.692592 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -1.093 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -317.403169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.403169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.403169 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -92.418 Base-Backbone interact. energy: -0.610 local terms energy: -93.538065 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -312.909395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.909395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.909395 (E_RNA) where: Base-Base interactions energy: -216.385 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.914 local terms energy: -95.610859 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -307.091687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.091687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.091687 (E_RNA) where: Base-Base interactions energy: -212.231 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.704 local terms energy: -94.157240 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -285.254684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.254684 (E_RNA) where: Base-Base interactions energy: -187.792 where: short stacking energy: -77.730 Base-Backbone interact. energy: -2.618 local terms energy: -94.844920 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -287.642997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.642997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.642997 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.009 local terms energy: -80.620309 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -22.175 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: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -217.202413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.202413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.202413 (E_RNA) where: Base-Base interactions energy: -135.742 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.474 local terms energy: -80.987061 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -207.148736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.148736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.148736 (E_RNA) where: Base-Base interactions energy: -143.319 where: short stacking energy: -72.172 Base-Backbone interact. energy: 0.059 local terms energy: -63.888121 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -17.983 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -183.100509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.100509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.100509 (E_RNA) where: Base-Base interactions energy: -111.179 where: short stacking energy: -55.596 Base-Backbone interact. energy: -0.239 local terms energy: -71.681753 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -15.958 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -102.708498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.708498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.708498 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -35.935 Base-Backbone interact. energy: 0.366 local terms energy: -59.400350 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -100.051196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.051196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.051196 (E_RNA) where: Base-Base interactions energy: -42.898 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.189 local terms energy: -56.964419 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -312.336986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.336986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.336986 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.448 local terms energy: -96.454061 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -301.079509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.079509 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -84.916 Base-Backbone interact. energy: -1.446 local terms energy: -93.343557 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -26.896 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -300.628762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.628762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.628762 (E_RNA) where: Base-Base interactions energy: -205.870 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.785 local terms energy: -93.973068 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -27.612 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: 436 Temperature: 1.050000 Total energy: -278.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.979744 (E_RNA) where: Base-Base interactions energy: -195.461 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.217 local terms energy: -83.301205 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -17.545 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -285.862377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.862377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.862377 (E_RNA) where: Base-Base interactions energy: -193.380 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.041 local terms energy: -92.441637 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -242.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.694932 (E_RNA) where: Base-Base interactions energy: -162.709 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.102 local terms energy: -79.883561 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -23.944 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -218.109229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.109229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.109229 (E_RNA) where: Base-Base interactions energy: -136.562 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.352 local terms energy: -81.195234 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -14.582 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -188.058795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.058795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.058795 (E_RNA) where: Base-Base interactions energy: -106.084 where: short stacking energy: -59.407 Base-Backbone interact. energy: -0.922 local terms energy: -81.053501 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -17.602 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -104.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.585497 (E_RNA) where: Base-Base interactions energy: -48.036 where: short stacking energy: -27.974 Base-Backbone interact. energy: -0.443 local terms energy: -56.105938 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -9.686 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -92.645091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.645091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.645091 (E_RNA) where: Base-Base interactions energy: -44.446 where: short stacking energy: -37.800 Base-Backbone interact. energy: 1.870 local terms energy: -50.068436 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -5.075 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -315.425015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.425015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.425015 (E_RNA) where: Base-Base interactions energy: -214.377 where: short stacking energy: -87.332 Base-Backbone interact. energy: -0.723 local terms energy: -100.325030 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -308.388600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.388600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.388600 (E_RNA) where: Base-Base interactions energy: -207.328 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.777 local terms energy: -100.284073 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -27.224 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -309.196388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196388 (E_RNA) where: Base-Base interactions energy: -222.335 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.778 local terms energy: -86.083293 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -26.949 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -297.699044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.699044 (E_RNA) where: Base-Base interactions energy: -209.403 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.010 local terms energy: -88.285235 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -296.653020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.653020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.653020 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.061 local terms energy: -97.268485 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -201.974848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.974848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.974848 (E_RNA) where: Base-Base interactions energy: -115.957 where: short stacking energy: -52.864 Base-Backbone interact. energy: -0.821 local terms energy: -85.197606 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -232.560392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.560392 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.093 local terms energy: -90.596178 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -106.552694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.552694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.552694 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.100 local terms energy: -64.374092 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -8.142 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -157.728694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.728694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.728694 (E_RNA) where: Base-Base interactions energy: -95.262 where: short stacking energy: -49.935 Base-Backbone interact. energy: -0.238 local terms energy: -62.228130 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -95.970136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.970136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.970136 (E_RNA) where: Base-Base interactions energy: -37.559 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.135 local terms energy: -58.275397 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -6.036 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -311.266944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.266944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.266944 (E_RNA) where: Base-Base interactions energy: -223.099 where: short stacking energy: -86.281 Base-Backbone interact. energy: -0.790 local terms energy: -87.378290 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -24.759 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -315.126300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.126300 (E_RNA) where: Base-Base interactions energy: -213.745 where: short stacking energy: -94.726 Base-Backbone interact. energy: -1.672 local terms energy: -99.708962 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -308.518547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.518547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518547 (E_RNA) where: Base-Base interactions energy: -210.814 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.816 local terms energy: -96.888642 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -28.376 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -287.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.702739 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.032 local terms energy: -87.673511 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -19.995 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -286.488697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.488697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.488697 (E_RNA) where: Base-Base interactions energy: -195.429 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.586 local terms energy: -90.474081 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -224.600325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.600325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600325 (E_RNA) where: Base-Base interactions energy: -153.604 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.303 local terms energy: -70.693838 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -222.221694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221694 (E_RNA) where: Base-Base interactions energy: -145.452 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.070 local terms energy: -76.699310 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -22.390 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: 438 Temperature: 1.250000 Total energy: -124.507778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.507778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.507778 (E_RNA) where: Base-Base interactions energy: -62.016 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.403 local terms energy: -62.089049 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -7.622 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -146.561629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.561629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.561629 (E_RNA) where: Base-Base interactions energy: -82.599 where: short stacking energy: -45.030 Base-Backbone interact. energy: 0.312 local terms energy: -64.274971 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -3.665 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -108.297711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.297711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.297711 (E_RNA) where: Base-Base interactions energy: -39.041 where: short stacking energy: -38.522 Base-Backbone interact. energy: -0.052 local terms energy: -69.204303 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -5.423 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -319.665089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.665089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.665089 (E_RNA) where: Base-Base interactions energy: -212.691 where: short stacking energy: -84.708 Base-Backbone interact. energy: -1.534 local terms energy: -105.440530 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -318.162713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.162713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162713 (E_RNA) where: Base-Base interactions energy: -223.166 where: short stacking energy: -88.287 Base-Backbone interact. energy: -0.629 local terms energy: -94.368049 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -297.886553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.886553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.886553 (E_RNA) where: Base-Base interactions energy: -209.130 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.043 local terms energy: -88.713845 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -294.478806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.478806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.478806 (E_RNA) where: Base-Base interactions energy: -205.896 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.556 local terms energy: -88.026861 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -268.389722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.389722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.389722 (E_RNA) where: Base-Base interactions energy: -176.335 where: short stacking energy: -77.125 Base-Backbone interact. energy: -0.479 local terms energy: -91.576099 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -249.982331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.982331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.982331 (E_RNA) where: Base-Base interactions energy: -169.008 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.819 local terms energy: -80.155591 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -222.402706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.402706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.402706 (E_RNA) where: Base-Base interactions energy: -141.814 where: short stacking energy: -59.946 Base-Backbone interact. energy: -1.022 local terms energy: -79.566420 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -16.576 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -183.274068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.274068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.274068 (E_RNA) where: Base-Base interactions energy: -102.365 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.220 local terms energy: -80.688941 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -110.742651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.742651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.742651 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -33.620 Base-Backbone interact. energy: 1.385 local terms energy: -51.236885 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -4.335 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -99.133844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.133844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.133844 (E_RNA) where: Base-Base interactions energy: -43.242 where: short stacking energy: -28.234 Base-Backbone interact. energy: -0.335 local terms energy: -55.557496 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -8.197 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: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -308.105144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.105144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.105144 (E_RNA) where: Base-Base interactions energy: -215.277 where: short stacking energy: -91.137 Base-Backbone interact. energy: -0.086 local terms energy: -92.742014 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -315.052157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.052157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.052157 (E_RNA) where: Base-Base interactions energy: -218.435 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.399 local terms energy: -96.217572 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -305.837105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.837105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.837105 (E_RNA) where: Base-Base interactions energy: -208.365 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.345 local terms energy: -97.127295 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -289.262617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.262617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.262617 (E_RNA) where: Base-Base interactions energy: -194.606 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.661 local terms energy: -93.996028 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -285.892679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.892679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.892679 (E_RNA) where: Base-Base interactions energy: -197.533 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.002 local terms energy: -88.357757 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -259.944214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.944214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.944214 (E_RNA) where: Base-Base interactions energy: -163.050 where: short stacking energy: -79.929 Base-Backbone interact. energy: -0.299 local terms energy: -96.595209 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -15.724 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -194.986295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.986295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.986295 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -48.261 Base-Backbone interact. energy: -0.153 local terms energy: -75.363334 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -11.918 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: 440 Temperature: 1.250000 Total energy: -221.801691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.801691 (E_RNA) where: Base-Base interactions energy: -146.592 where: short stacking energy: -72.928 Base-Backbone interact. energy: -0.421 local terms energy: -74.788716 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -103.084534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.084534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.084534 (E_RNA) where: Base-Base interactions energy: -45.950 where: short stacking energy: -35.526 Base-Backbone interact. energy: 0.059 local terms energy: -57.193959 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -99.192115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.192115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.192115 (E_RNA) where: Base-Base interactions energy: -34.658 where: short stacking energy: -34.658 Base-Backbone interact. energy: -0.293 local terms energy: -64.240318 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -319.561236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.561236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.561236 (E_RNA) where: Base-Base interactions energy: -222.957 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.487 local terms energy: -96.117796 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -313.079333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.079333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.079333 (E_RNA) where: Base-Base interactions energy: -216.120 where: short stacking energy: -87.675 Base-Backbone interact. energy: -2.015 local terms energy: -94.944730 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -13.670 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -306.578135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.578135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.578135 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.720 local terms energy: -93.448860 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -299.398369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.398369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.398369 (E_RNA) where: Base-Base interactions energy: -213.601 where: short stacking energy: -90.844 Base-Backbone interact. energy: -0.144 local terms energy: -85.653318 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -25.011 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -290.986908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.986908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.986908 (E_RNA) where: Base-Base interactions energy: -201.820 where: short stacking energy: -82.848 Base-Backbone interact. energy: -1.405 local terms energy: -87.761708 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -243.072318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.072318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.072318 (E_RNA) where: Base-Base interactions energy: -153.913 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.103 local terms energy: -89.056431 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -190.038101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.038101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.038101 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.125 local terms energy: -64.615365 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -168.332871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.332871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.332871 (E_RNA) where: Base-Base interactions energy: -100.315 where: short stacking energy: -50.708 Base-Backbone interact. energy: -0.320 local terms energy: -67.697362 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -107.835171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.835171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.835171 (E_RNA) where: Base-Base interactions energy: -41.083 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.121 local terms energy: -66.630635 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -88.426690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.426690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.426690 (E_RNA) where: Base-Base interactions energy: -32.390 where: short stacking energy: -20.449 Base-Backbone interact. energy: -0.537 local terms energy: -55.499316 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -6.871 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -317.739249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.739249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.739249 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.329 local terms energy: -98.856510 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -314.385371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385371 (E_RNA) where: Base-Base interactions energy: -213.066 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.057 local terms energy: -101.262529 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -28.232 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: 442 Temperature: 1.000000 Total energy: -292.349609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.349609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.349609 (E_RNA) where: Base-Base interactions energy: -193.526 where: short stacking energy: -90.355 Base-Backbone interact. energy: 1.230 local terms energy: -100.054318 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -292.904499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.904499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.904499 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -86.312 Base-Backbone interact. energy: -0.309 local terms energy: -93.766468 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -268.831796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.831796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.831796 (E_RNA) where: Base-Base interactions energy: -176.649 where: short stacking energy: -88.467 Base-Backbone interact. energy: -0.075 local terms energy: -92.107656 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -260.117798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.117798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.117798 (E_RNA) where: Base-Base interactions energy: -171.106 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.711 local terms energy: -88.300752 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -195.109401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.109401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109401 (E_RNA) where: Base-Base interactions energy: -117.120 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.377 local terms energy: -77.611748 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -12.670 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -171.382033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.382033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.382033 (E_RNA) where: Base-Base interactions energy: -100.917 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.440 local terms energy: -70.025779 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -10.069 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -114.695364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.695364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.695364 (E_RNA) where: Base-Base interactions energy: -42.026 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.427 local terms energy: -72.242331 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -103.787395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.787395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.787395 (E_RNA) where: Base-Base interactions energy: -35.802 where: short stacking energy: -28.321 Base-Backbone interact. energy: 0.591 local terms energy: -68.576498 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -324.757848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.757848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.757848 (E_RNA) where: Base-Base interactions energy: -221.885 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.842 local terms energy: -102.030896 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -315.679253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.679253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.679253 (E_RNA) where: Base-Base interactions energy: -216.718 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.927 local terms energy: -98.034518 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -299.774959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.774959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.774959 (E_RNA) where: Base-Base interactions energy: -203.877 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.002 local terms energy: -95.895757 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -278.353969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.353969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353969 (E_RNA) where: Base-Base interactions energy: -184.419 where: short stacking energy: -77.415 Base-Backbone interact. energy: -2.792 local terms energy: -91.142960 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -242.075370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.075370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.075370 (E_RNA) where: Base-Base interactions energy: -150.593 where: short stacking energy: -69.968 Base-Backbone interact. energy: -0.248 local terms energy: -91.234394 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -261.286161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.286161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.286161 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -73.065 Base-Backbone interact. energy: -0.297 local terms energy: -81.743406 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -20.845 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -201.313768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.313768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.313768 (E_RNA) where: Base-Base interactions energy: -121.643 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.793 local terms energy: -78.878144 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -8.171 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -179.339353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.339353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.339353 (E_RNA) where: Base-Base interactions energy: -104.211 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.172 local terms energy: -74.956345 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -94.882440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.882440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.882440 (E_RNA) where: Base-Base interactions energy: -31.464 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.101 local terms energy: -63.317325 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -98.536493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.536493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.536493 (E_RNA) where: Base-Base interactions energy: -40.120 where: short stacking energy: -36.813 Base-Backbone interact. energy: 1.174 local terms energy: -59.590999 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -5.728 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -331.350439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.350439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.350439 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.436 local terms energy: -105.201697 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -304.944252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.944252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.944252 (E_RNA) where: Base-Base interactions energy: -210.517 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.831 local terms energy: -93.596683 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -300.860025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.860025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.860025 (E_RNA) where: Base-Base interactions energy: -202.799 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.013 local terms energy: -98.047538 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -25.764 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -281.741089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.741089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.741089 (E_RNA) where: Base-Base interactions energy: -199.531 where: short stacking energy: -82.626 Base-Backbone interact. energy: -0.217 local terms energy: -81.993514 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -9.492 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -258.885189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.885189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.885189 (E_RNA) where: Base-Base interactions energy: -175.911 where: short stacking energy: -72.439 Base-Backbone interact. energy: -0.073 local terms energy: -82.900633 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -233.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.238251 (E_RNA) where: Base-Base interactions energy: -141.691 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.086 local terms energy: -91.461452 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.138 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -220.433207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.433207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.433207 (E_RNA) where: Base-Base interactions energy: -135.760 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.174 local terms energy: -84.498764 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -186.871994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.871994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.871994 (E_RNA) where: Base-Base interactions energy: -118.615 where: short stacking energy: -58.004 Base-Backbone interact. energy: -1.355 local terms energy: -66.902669 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -14.321 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -100.074681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.074681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.074681 (E_RNA) where: Base-Base interactions energy: -29.887 where: short stacking energy: -29.212 Base-Backbone interact. energy: 0.187 local terms energy: -70.375455 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -8.325 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -96.761254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.761254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.761254 (E_RNA) where: Base-Base interactions energy: -35.873 where: short stacking energy: -35.873 Base-Backbone interact. energy: -0.050 local terms energy: -60.838231 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -3.654 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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -316.268441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.268441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.268441 (E_RNA) where: Base-Base interactions energy: -213.392 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.848 local terms energy: -102.028727 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -295.844484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.844484 (E_RNA) where: Base-Base interactions energy: -200.468 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.851 local terms energy: -94.525272 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -300.328293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.328293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.328293 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.785 local terms energy: -89.570564 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -14.710 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: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -261.948970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.948970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.948970 (E_RNA) where: Base-Base interactions energy: -183.336 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.042 local terms energy: -78.571017 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -22.219 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -276.170557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.170557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.170557 (E_RNA) where: Base-Base interactions energy: -193.606 where: short stacking energy: -80.435 Base-Backbone interact. energy: -0.006 local terms energy: -82.559268 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -248.933412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.933412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.933412 (E_RNA) where: Base-Base interactions energy: -155.605 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.021 local terms energy: -93.307331 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -22.917 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -227.536190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.536190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.536190 (E_RNA) where: Base-Base interactions energy: -146.090 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.016 local terms energy: -81.430579 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -200.123965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.123965 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.093 local terms energy: -76.551776 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.524 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -93.103693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.103693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.103693 (E_RNA) where: Base-Base interactions energy: -23.204 where: short stacking energy: -23.204 Base-Backbone interact. energy: -0.443 local terms energy: -69.456290 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -3.611 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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -93.186164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.186164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.186164 (E_RNA) where: Base-Base interactions energy: -34.595 where: short stacking energy: -34.595 Base-Backbone interact. energy: 0.270 local terms energy: -58.861764 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -318.820738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.820738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.820738 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.807 local terms energy: -88.980017 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -304.364869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.364869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.364869 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -87.304 Base-Backbone interact. energy: -0.057 local terms energy: -88.600795 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -297.351357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.351357 (E_RNA) where: Base-Base interactions energy: -200.384 where: short stacking energy: -77.514 Base-Backbone interact. energy: -1.820 local terms energy: -95.146478 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -26.899 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -249.774465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.774465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.774465 (E_RNA) where: Base-Base interactions energy: -166.096 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.689 local terms energy: -82.989419 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -16.883 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -282.096769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.096769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.096769 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.100 local terms energy: -89.301672 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -226.872017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.872017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.872017 (E_RNA) where: Base-Base interactions energy: -157.910 where: short stacking energy: -81.183 Base-Backbone interact. energy: -0.688 local terms energy: -68.273928 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -5.099 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -17.502 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -216.247144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247144 (E_RNA) where: Base-Base interactions energy: -130.836 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.030 local terms energy: -85.380904 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -197.539436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.539436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.539436 (E_RNA) where: Base-Base interactions energy: -119.718 where: short stacking energy: -58.298 Base-Backbone interact. energy: -0.157 local terms energy: -77.663751 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -109.315558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.315558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.315558 (E_RNA) where: Base-Base interactions energy: -43.517 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.154 local terms energy: -65.644358 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: 3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -105.590837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.590837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.590837 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -35.015 Base-Backbone interact. energy: 0.173 local terms energy: -63.735576 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -313.567829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.567829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.567829 (E_RNA) where: Base-Base interactions energy: -217.677 where: short stacking energy: -87.899 Base-Backbone interact. energy: -0.555 local terms energy: -95.335599 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -316.364901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.364901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.364901 (E_RNA) where: Base-Base interactions energy: -219.743 where: short stacking energy: -89.482 Base-Backbone interact. energy: -0.241 local terms energy: -96.380644 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -28.090 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -301.309688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.309688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.309688 (E_RNA) where: Base-Base interactions energy: -213.406 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.024 local terms energy: -87.879700 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -286.182576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.182576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.182576 (E_RNA) where: Base-Base interactions energy: -198.063 where: short stacking energy: -86.736 Base-Backbone interact. energy: -2.125 local terms energy: -85.994531 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -9.912 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: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -251.304385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.304385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.304385 (E_RNA) where: Base-Base interactions energy: -164.743 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.661 local terms energy: -85.900026 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -17.163 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: 447 Temperature: 1.150000 Total energy: -253.273411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.273411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.273411 (E_RNA) where: Base-Base interactions energy: -158.952 where: short stacking energy: -78.533 Base-Backbone interact. energy: -0.724 local terms energy: -93.597439 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -214.924288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.924288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.924288 (E_RNA) where: Base-Base interactions energy: -132.730 where: short stacking energy: -55.711 Base-Backbone interact. energy: 0.692 local terms energy: -82.886028 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -188.718827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.718827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.718827 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -59.843 Base-Backbone interact. energy: -0.699 local terms energy: -69.868534 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -99.650515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.650515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650515 (E_RNA) where: Base-Base interactions energy: -29.497 where: short stacking energy: -27.726 Base-Backbone interact. energy: -0.313 local terms energy: -69.840720 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -14.108 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -100.702320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.702320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.702320 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.172 local terms energy: -61.854412 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -312.362862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.362862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.362862 (E_RNA) where: Base-Base interactions energy: -214.522 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.118 local terms energy: -97.722903 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -316.164797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.164797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.164797 (E_RNA) where: Base-Base interactions energy: -220.939 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.853 local terms energy: -94.372516 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -302.254961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.254961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.254961 (E_RNA) where: Base-Base interactions energy: -201.583 where: short stacking energy: -86.720 Base-Backbone interact. energy: 0.271 local terms energy: -100.942751 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -13.395 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -302.929247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.929247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.929247 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.738 local terms energy: -91.546773 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -245.165883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.165883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.165883 (E_RNA) where: Base-Base interactions energy: -168.694 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.669 local terms energy: -75.802435 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -11.402 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -221.171659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.171659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.171659 (E_RNA) where: Base-Base interactions energy: -144.327 where: short stacking energy: -72.912 Base-Backbone interact. energy: 0.221 local terms energy: -77.065748 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -17.421 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -195.084513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.084513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.084513 (E_RNA) where: Base-Base interactions energy: -127.556 where: short stacking energy: -56.361 Base-Backbone interact. energy: 1.594 local terms energy: -69.122993 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -184.324690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.324690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.324690 (E_RNA) where: Base-Base interactions energy: -104.948 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.158 local terms energy: -79.219204 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -13.941 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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -104.021113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.021113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.021113 (E_RNA) where: Base-Base interactions energy: -41.262 where: short stacking energy: -28.837 Base-Backbone interact. energy: 0.649 local terms energy: -63.408622 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -7.467 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -99.225831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.225831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.225831 (E_RNA) where: Base-Base interactions energy: -40.079 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.711 local terms energy: -58.435668 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -8.880 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -319.437548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.437548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.437548 (E_RNA) where: Base-Base interactions energy: -223.243 where: short stacking energy: -94.756 Base-Backbone interact. energy: 0.206 local terms energy: -96.400557 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -298.679624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.679624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.679624 (E_RNA) where: Base-Base interactions energy: -214.253 where: short stacking energy: -85.961 Base-Backbone interact. energy: 0.072 local terms energy: -84.498922 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -21.057 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -311.632145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.632145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632145 (E_RNA) where: Base-Base interactions energy: -215.397 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.505 local terms energy: -95.730741 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -25.287 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -279.717964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.717964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.717964 (E_RNA) where: Base-Base interactions energy: -196.850 where: short stacking energy: -75.378 Base-Backbone interact. energy: -0.246 local terms energy: -82.622075 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -276.553621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.553621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.553621 (E_RNA) where: Base-Base interactions energy: -190.445 where: short stacking energy: -74.919 Base-Backbone interact. energy: 1.091 local terms energy: -87.199042 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -17.839 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: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -222.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.865628 (E_RNA) where: Base-Base interactions energy: -138.919 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.599 local terms energy: -83.347324 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -201.790615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.790615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.790615 (E_RNA) where: Base-Base interactions energy: -129.723 where: short stacking energy: -60.256 Base-Backbone interact. energy: -0.125 local terms energy: -71.942247 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -10.948 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -172.792290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.792290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.792290 (E_RNA) where: Base-Base interactions energy: -104.042 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.005 local terms energy: -68.745110 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -101.436041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.436041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.436041 (E_RNA) where: Base-Base interactions energy: -35.925 where: short stacking energy: -32.327 Base-Backbone interact. energy: -0.145 local terms energy: -65.365922 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -9.946 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -84.469432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.469432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.469432 (E_RNA) where: Base-Base interactions energy: -32.103 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.218 local terms energy: -52.148077 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -9.118 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -324.293050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.293050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.293050 (E_RNA) where: Base-Base interactions energy: -220.699 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.578 local terms energy: -103.016110 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -25.880 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -325.202940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.202940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.202940 (E_RNA) where: Base-Base interactions energy: -224.488 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.055 local terms energy: -100.660749 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -296.924355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.924355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.924355 (E_RNA) where: Base-Base interactions energy: -200.324 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.012 local terms energy: -96.588307 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -293.288571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.288571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.288571 (E_RNA) where: Base-Base interactions energy: -198.647 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.413 local terms energy: -94.227682 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -253.117765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.117765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.117765 (E_RNA) where: Base-Base interactions energy: -164.842 where: short stacking energy: -67.729 Base-Backbone interact. energy: -1.340 local terms energy: -86.936140 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -18.522 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: 450 Temperature: 1.150000 Total energy: -205.857918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.857918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.857918 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -67.032 Base-Backbone interact. energy: 0.099 local terms energy: -77.188669 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -195.766236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.766236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.766236 (E_RNA) where: Base-Base interactions energy: -125.111 where: short stacking energy: -69.098 Base-Backbone interact. energy: 3.050 local terms energy: -73.705276 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.749 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -148.766240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.766240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.766240 (E_RNA) where: Base-Base interactions energy: -82.050 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.305 local terms energy: -66.411128 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -1.257 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -98.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.462275 (E_RNA) where: Base-Base interactions energy: -41.738 where: short stacking energy: -29.028 Base-Backbone interact. energy: 0.783 local terms energy: -57.506898 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -8.665 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -89.205205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.205205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.205205 (E_RNA) where: Base-Base interactions energy: -34.151 where: short stacking energy: -34.151 Base-Backbone interact. energy: 1.117 local terms energy: -56.171372 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -309.275363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.275363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.275363 (E_RNA) where: Base-Base interactions energy: -214.590 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.002 local terms energy: -94.683564 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -317.428128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.428128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.428128 (E_RNA) where: Base-Base interactions energy: -212.945 where: short stacking energy: -88.020 Base-Backbone interact. energy: -1.183 local terms energy: -103.300722 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -307.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.727317 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -88.769 Base-Backbone interact. energy: -1.284 local terms energy: -95.555781 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -284.983049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.983049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.983049 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.157 local terms energy: -82.615195 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -302.044702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.044702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.044702 (E_RNA) where: Base-Base interactions energy: -210.179 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.654 local terms energy: -91.212231 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -27.405 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -226.955726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.955726 (E_RNA) where: Base-Base interactions energy: -150.311 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.320 local terms energy: -76.325178 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -212.193174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.193174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.193174 (E_RNA) where: Base-Base interactions energy: -142.277 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.400 local terms energy: -69.516481 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -105.835795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.835795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.835795 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.206 local terms energy: -63.341824 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -9.906 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: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -165.971629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.971629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.971629 (E_RNA) where: Base-Base interactions energy: -100.611 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.240 local terms energy: -65.120469 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -9.995 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -96.051565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.051565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.051565 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.142 local terms energy: -52.697679 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.039 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -312.079633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.079633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.079633 (E_RNA) where: Base-Base interactions energy: -221.631 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.904 local terms energy: -89.544283 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -22.800 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -305.849626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.849626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.849626 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -88.225 Base-Backbone interact. energy: 0.434 local terms energy: -96.628211 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -294.549626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.549626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.549626 (E_RNA) where: Base-Base interactions energy: -205.684 where: short stacking energy: -86.262 Base-Backbone interact. energy: -1.073 local terms energy: -87.792967 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -20.494 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -293.501241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.501241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.501241 (E_RNA) where: Base-Base interactions energy: -215.105 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.011 local terms energy: -78.385532 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -287.796926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.796926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.796926 (E_RNA) where: Base-Base interactions energy: -191.268 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.008 local terms energy: -96.521189 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -227.653572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.653572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653572 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.028 local terms energy: -82.314209 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -214.702257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.702257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702257 (E_RNA) where: Base-Base interactions energy: -142.112 where: short stacking energy: -58.647 Base-Backbone interact. energy: -0.125 local terms energy: -72.465265 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -12.227 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -109.391940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.391940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.391940 (E_RNA) where: Base-Base interactions energy: -38.409 where: short stacking energy: -35.115 Base-Backbone interact. energy: -0.221 local terms energy: -70.761265 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -4.851 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -105.619611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.619611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.619611 (E_RNA) where: Base-Base interactions energy: -34.735 where: short stacking energy: -33.655 Base-Backbone interact. energy: -0.367 local terms energy: -70.518242 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.454 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -129.683134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.683134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.683134 (E_RNA) where: Base-Base interactions energy: -68.716 where: short stacking energy: -33.384 Base-Backbone interact. energy: -0.120 local terms energy: -60.847223 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -12.555 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -317.077126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.077126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.077126 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -88.053 Base-Backbone interact. energy: -1.139 local terms energy: -101.572229 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -15.670 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: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -309.226053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.226053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.226053 (E_RNA) where: Base-Base interactions energy: -218.808 where: short stacking energy: -97.801 Base-Backbone interact. energy: -0.006 local terms energy: -90.411700 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -312.711479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.711479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.711479 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -96.313 Base-Backbone interact. energy: 0.059 local terms energy: -96.575177 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -297.640019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.640019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.640019 (E_RNA) where: Base-Base interactions energy: -201.370 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.088 local terms energy: -96.181613 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -11.502 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: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -302.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.649556 (E_RNA) where: Base-Base interactions energy: -207.038 where: short stacking energy: -87.122 Base-Backbone interact. energy: -1.557 local terms energy: -94.055454 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -237.702260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.702260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.702260 (E_RNA) where: Base-Base interactions energy: -153.384 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.148 local terms energy: -84.169819 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -203.289453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.289453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.289453 (E_RNA) where: Base-Base interactions energy: -130.057 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.136 local terms energy: -73.097335 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -116.983748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.983748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.983748 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.001 local terms energy: -77.217506 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -107.500784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.500784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.500784 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -38.397 Base-Backbone interact. energy: 2.865 local terms energy: -60.982079 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -102.087076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.087076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.087076 (E_RNA) where: Base-Base interactions energy: -39.120 where: short stacking energy: -33.067 Base-Backbone interact. energy: -0.245 local terms energy: -62.722097 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -314.191588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.191588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.191588 (E_RNA) where: Base-Base interactions energy: -218.433 where: short stacking energy: -90.661 Base-Backbone interact. energy: -1.240 local terms energy: -94.518345 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -318.438054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.438054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.438054 (E_RNA) where: Base-Base interactions energy: -221.115 where: short stacking energy: -93.066 Base-Backbone interact. energy: -0.259 local terms energy: -97.064415 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -26.879 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -302.422085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.422085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.422085 (E_RNA) where: Base-Base interactions energy: -209.230 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.003 local terms energy: -93.188162 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -294.612062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.612062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.612062 (E_RNA) where: Base-Base interactions energy: -202.049 where: short stacking energy: -89.665 Base-Backbone interact. energy: -1.849 local terms energy: -90.713668 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -293.763480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.763480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763480 (E_RNA) where: Base-Base interactions energy: -206.253 where: short stacking energy: -85.574 Base-Backbone interact. energy: -0.907 local terms energy: -86.603164 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.431 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -233.036582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.036582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.036582 (E_RNA) where: Base-Base interactions energy: -143.976 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.122 local terms energy: -88.938588 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -192.103762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.103762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.103762 (E_RNA) where: Base-Base interactions energy: -118.483 where: short stacking energy: -54.572 Base-Backbone interact. energy: -0.562 local terms energy: -73.058475 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -12.878 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: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -102.994518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.994518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.994518 (E_RNA) where: Base-Base interactions energy: -47.084 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.378 local terms energy: -55.532519 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -110.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.242855 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -40.420 Base-Backbone interact. energy: 0.051 local terms energy: -69.873494 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -89.507775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.507775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.507775 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.436 local terms energy: -49.708042 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -308.035516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.035516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.035516 (E_RNA) where: Base-Base interactions energy: -222.611 where: short stacking energy: -88.408 Base-Backbone interact. energy: -1.200 local terms energy: -84.223830 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -315.855373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.855373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.855373 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.016 local terms energy: -102.840514 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -28.916 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -298.728728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.728728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.728728 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -78.347 Base-Backbone interact. energy: 1.895 local terms energy: -103.993391 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -307.121067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.121067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.121067 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -91.690 Base-Backbone interact. energy: -0.733 local terms energy: -87.615213 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -294.390173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.390173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.390173 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -82.734 Base-Backbone interact. energy: -1.089 local terms energy: -95.371793 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -24.994 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -236.893761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.893761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.893761 (E_RNA) where: Base-Base interactions energy: -160.174 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.176 local terms energy: -76.543681 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -200.426342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.426342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.426342 (E_RNA) where: Base-Base interactions energy: -129.110 where: short stacking energy: -54.792 Base-Backbone interact. energy: 0.857 local terms energy: -72.173080 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.349 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: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -100.410699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.410699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.410699 (E_RNA) where: Base-Base interactions energy: -49.552 where: short stacking energy: -44.368 Base-Backbone interact. energy: -0.373 local terms energy: -50.485749 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -7.620 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -103.822931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.822931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.822931 (E_RNA) where: Base-Base interactions energy: -46.543 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.168 local terms energy: -57.111981 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -2.318 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -91.435502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.435502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.435502 (E_RNA) where: Base-Base interactions energy: -37.697 where: short stacking energy: -14.740 Base-Backbone interact. energy: 0.332 local terms energy: -54.071369 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -317.528748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.528748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.528748 (E_RNA) where: Base-Base interactions energy: -220.874 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.035 local terms energy: -96.619427 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -29.680 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -306.872370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.872370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.872370 (E_RNA) where: Base-Base interactions energy: -211.348 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.345 local terms energy: -95.179431 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -299.641955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.641955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.641955 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.296 local terms energy: -94.649063 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -305.590271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.590271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.590271 (E_RNA) where: Base-Base interactions energy: -208.059 where: short stacking energy: -89.764 Base-Backbone interact. energy: -0.016 local terms energy: -97.514712 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -23.736 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -290.630170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.630170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.630170 (E_RNA) where: Base-Base interactions energy: -200.530 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.527 local terms energy: -89.573611 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -24.884 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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -236.493917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.493917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.493917 (E_RNA) where: Base-Base interactions energy: -152.425 where: short stacking energy: -76.303 Base-Backbone interact. energy: -0.390 local terms energy: -83.679412 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -221.838829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.838829 (E_RNA) where: Base-Base interactions energy: -139.486 where: short stacking energy: -62.801 Base-Backbone interact. energy: -0.601 local terms energy: -81.752505 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -15.390 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -107.264389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.264389 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.088 local terms energy: -65.773796 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -129.298303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.298303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.298303 (E_RNA) where: Base-Base interactions energy: -63.724 where: short stacking energy: -34.793 Base-Backbone interact. energy: -0.306 local terms energy: -65.267819 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -89.880329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.880329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.880329 (E_RNA) where: Base-Base interactions energy: -25.245 where: short stacking energy: -22.605 Base-Backbone interact. energy: -0.162 local terms energy: -64.473213 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -314.625398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.625398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.625398 (E_RNA) where: Base-Base interactions energy: -212.937 where: short stacking energy: -89.035 Base-Backbone interact. energy: -1.233 local terms energy: -100.455038 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -307.263089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.263089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.263089 (E_RNA) where: Base-Base interactions energy: -212.499 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.723 local terms energy: -94.040824 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -306.374261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.374261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.374261 (E_RNA) where: Base-Base interactions energy: -214.248 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.148 local terms energy: -91.978139 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -24.054 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -305.022315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.022315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.022315 (E_RNA) where: Base-Base interactions energy: -209.900 where: short stacking energy: -77.419 Base-Backbone interact. energy: -1.878 local terms energy: -93.244173 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -286.862369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.862369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.862369 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.003 local terms energy: -88.250766 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -229.178962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.178962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.178962 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -78.293 Base-Backbone interact. energy: -0.074 local terms energy: -71.723417 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -14.274 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -218.101955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.101955 (E_RNA) where: Base-Base interactions energy: -128.610 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.456 local terms energy: -89.036393 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -145.260725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.260725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.260725 (E_RNA) where: Base-Base interactions energy: -81.955 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.159 local terms energy: -63.146715 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -9.276 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -97.154942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154942 (E_RNA) where: Base-Base interactions energy: -40.351 where: short stacking energy: -38.209 Base-Backbone interact. energy: -0.219 local terms energy: -56.585480 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -85.944216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.944216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.944216 (E_RNA) where: Base-Base interactions energy: -30.077 where: short stacking energy: -23.237 Base-Backbone interact. energy: -0.250 local terms energy: -55.618077 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -315.544847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.544847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.544847 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.739 local terms energy: -94.903336 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -306.325630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.325630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.325630 (E_RNA) where: Base-Base interactions energy: -213.229 where: short stacking energy: -88.039 Base-Backbone interact. energy: -2.421 local terms energy: -90.676491 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -311.595267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.595267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.595267 (E_RNA) where: Base-Base interactions energy: -214.628 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.059 local terms energy: -96.907665 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -25.358 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -292.260708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.260708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.260708 (E_RNA) where: Base-Base interactions energy: -196.962 where: short stacking energy: -82.657 Base-Backbone interact. energy: -0.007 local terms energy: -95.291980 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -292.205553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.205553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.205553 (E_RNA) where: Base-Base interactions energy: -201.959 where: short stacking energy: -88.364 Base-Backbone interact. energy: -0.468 local terms energy: -89.778677 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -225.191626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.191626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.191626 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.078 local terms energy: -85.829683 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -210.713476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.713476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.713476 (E_RNA) where: Base-Base interactions energy: -134.816 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.307 local terms energy: -75.590813 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -127.812768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.812768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.812768 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -28.119 Base-Backbone interact. energy: -1.117 local terms energy: -60.081543 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -105.467492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.467492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.467492 (E_RNA) where: Base-Base interactions energy: -43.546 where: short stacking energy: -33.866 Base-Backbone interact. energy: -0.081 local terms energy: -61.840944 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -9.215 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -101.498519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.498519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.498519 (E_RNA) where: Base-Base interactions energy: -46.255 where: short stacking energy: -41.753 Base-Backbone interact. energy: 0.242 local terms energy: -55.485473 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -318.719816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719816 (E_RNA) where: Base-Base interactions energy: -221.086 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.053 local terms energy: -97.580774 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -27.128 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -304.757181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.757181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.757181 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -92.682 Base-Backbone interact. energy: -0.141 local terms energy: -90.968342 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -301.583329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.583329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.583329 (E_RNA) where: Base-Base interactions energy: -206.333 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.087 local terms energy: -95.163112 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -298.881880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.881880 (E_RNA) where: Base-Base interactions energy: -203.102 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.001 local terms energy: -95.778863 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -285.320089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.320089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.320089 (E_RNA) where: Base-Base interactions energy: -197.622 where: short stacking energy: -85.292 Base-Backbone interact. energy: -0.818 local terms energy: -86.879663 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -227.617637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.617637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.617637 (E_RNA) where: Base-Base interactions energy: -142.886 where: short stacking energy: -66.113 Base-Backbone interact. energy: 0.109 local terms energy: -84.840481 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -213.075636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.075636 (E_RNA) where: Base-Base interactions energy: -132.819 where: short stacking energy: -65.091 Base-Backbone interact. energy: 0.123 local terms energy: -80.379246 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -98.166711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.166711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.166711 (E_RNA) where: Base-Base interactions energy: -34.054 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.196 local terms energy: -63.917366 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -94.563631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.563631 (E_RNA) where: Base-Base interactions energy: -51.619 where: short stacking energy: -39.149 Base-Backbone interact. energy: 2.751 local terms energy: -45.696005 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -83.653612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.653612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.653612 (E_RNA) where: Base-Base interactions energy: -22.309 where: short stacking energy: -22.130 Base-Backbone interact. energy: -0.121 local terms energy: -61.223366 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -7.013 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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -318.458421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.458421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.458421 (E_RNA) where: Base-Base interactions energy: -218.047 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.404 local terms energy: -100.007658 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -306.392832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.392832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.392832 (E_RNA) where: Base-Base interactions energy: -212.686 where: short stacking energy: -85.624 Base-Backbone interact. energy: -2.650 local terms energy: -91.056881 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -307.325958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.325958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.325958 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -87.177 Base-Backbone interact. energy: -1.340 local terms energy: -98.154636 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -22.889 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -265.584980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.584980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.584980 (E_RNA) where: Base-Base interactions energy: -171.682 where: short stacking energy: -81.682 Base-Backbone interact. energy: -0.690 local terms energy: -93.212566 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -290.963412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.963412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.963412 (E_RNA) where: Base-Base interactions energy: -196.932 where: short stacking energy: -80.971 Base-Backbone interact. energy: -0.936 local terms energy: -93.096271 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -232.557402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.557402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.557402 (E_RNA) where: Base-Base interactions energy: -152.972 where: short stacking energy: -76.393 Base-Backbone interact. energy: 0.742 local terms energy: -80.327017 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -216.826727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.826727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.826727 (E_RNA) where: Base-Base interactions energy: -139.178 where: short stacking energy: -63.946 Base-Backbone interact. energy: -0.038 local terms energy: -77.610953 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -99.708232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.708232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.708232 (E_RNA) where: Base-Base interactions energy: -31.244 where: short stacking energy: -30.546 Base-Backbone interact. energy: -0.396 local terms energy: -68.067455 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -11.743 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -88.313748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.313748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.313748 (E_RNA) where: Base-Base interactions energy: -33.456 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.361 local terms energy: -54.497034 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -91.076631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.076631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.076631 (E_RNA) where: Base-Base interactions energy: -28.202 where: short stacking energy: -22.082 Base-Backbone interact. energy: 1.100 local terms energy: -63.974347 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -10.619 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -317.452867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.452867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.452867 (E_RNA) where: Base-Base interactions energy: -213.726 where: short stacking energy: -97.900 Base-Backbone interact. energy: 0.765 local terms energy: -104.491573 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -315.358889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.358889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.358889 (E_RNA) where: Base-Base interactions energy: -216.657 where: short stacking energy: -85.662 Base-Backbone interact. energy: -1.512 local terms energy: -97.190480 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -305.111074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.111074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.111074 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -90.908 Base-Backbone interact. energy: 0.229 local terms energy: -92.867642 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -27.161 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -304.315236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.315236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.315236 (E_RNA) where: Base-Base interactions energy: -205.808 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.260 local terms energy: -98.247753 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -24.556 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -244.564911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.564911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.564911 (E_RNA) where: Base-Base interactions energy: -158.598 where: short stacking energy: -77.083 Base-Backbone interact. energy: -0.149 local terms energy: -85.817430 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -243.744359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.744359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.744359 (E_RNA) where: Base-Base interactions energy: -156.208 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.013 local terms energy: -87.522935 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -192.261045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.261045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261045 (E_RNA) where: Base-Base interactions energy: -126.523 where: short stacking energy: -55.874 Base-Backbone interact. energy: 0.057 local terms energy: -65.794131 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -100.551644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.551644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.551644 (E_RNA) where: Base-Base interactions energy: -38.043 where: short stacking energy: -35.318 Base-Backbone interact. energy: 0.888 local terms energy: -63.396389 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -103.678054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.678054 (E_RNA) where: Base-Base interactions energy: -39.840 where: short stacking energy: -40.109 Base-Backbone interact. energy: -0.463 local terms energy: -63.374454 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -8.390 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -101.953486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.953486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.953486 (E_RNA) where: Base-Base interactions energy: -43.347 where: short stacking energy: -35.411 Base-Backbone interact. energy: -0.295 local terms energy: -58.311650 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -9.849 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -2.170 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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -317.157292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.157292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.157292 (E_RNA) where: Base-Base interactions energy: -219.718 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.947 local terms energy: -96.491365 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -26.358 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -315.813836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.813836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.813836 (E_RNA) where: Base-Base interactions energy: -217.436 where: short stacking energy: -83.187 Base-Backbone interact. energy: -2.548 local terms energy: -95.829889 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -293.008862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.008862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.008862 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -85.822 Base-Backbone interact. energy: -1.439 local terms energy: -97.458535 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -296.658361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.658361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.658361 (E_RNA) where: Base-Base interactions energy: -203.508 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.819 local terms energy: -92.331099 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -254.244413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.244413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.244413 (E_RNA) where: Base-Base interactions energy: -166.182 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.445 local terms energy: -87.617944 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -11.026 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -259.666885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.666885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.666885 (E_RNA) where: Base-Base interactions energy: -173.416 where: short stacking energy: -71.388 Base-Backbone interact. energy: -0.446 local terms energy: -85.804785 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -15.571 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: 462 Temperature: 1.200000 Total energy: -225.873524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.873524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.873524 (E_RNA) where: Base-Base interactions energy: -153.478 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.531 local terms energy: -71.864665 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.164 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -117.549483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.549483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.549483 (E_RNA) where: Base-Base interactions energy: -62.323 where: short stacking energy: -28.894 Base-Backbone interact. energy: 0.499 local terms energy: -55.725563 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -95.987189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.987189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.987189 (E_RNA) where: Base-Base interactions energy: -40.206 where: short stacking energy: -38.841 Base-Backbone interact. energy: 0.490 local terms energy: -56.271618 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -7.813 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -93.068457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.068457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.068457 (E_RNA) where: Base-Base interactions energy: -29.265 where: short stacking energy: -22.773 Base-Backbone interact. energy: -0.307 local terms energy: -63.496258 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -324.629573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.629573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.629573 (E_RNA) where: Base-Base interactions energy: -224.147 where: short stacking energy: -89.820 Base-Backbone interact. energy: -1.237 local terms energy: -99.245391 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -313.827904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.827904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.827904 (E_RNA) where: Base-Base interactions energy: -221.482 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.643 local terms energy: -91.702855 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -317.263255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.263255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.263255 (E_RNA) where: Base-Base interactions energy: -215.123 where: short stacking energy: -86.769 Base-Backbone interact. energy: -0.344 local terms energy: -101.796320 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -289.937164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.937164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.937164 (E_RNA) where: Base-Base interactions energy: -190.771 where: short stacking energy: -84.901 Base-Backbone interact. energy: -1.159 local terms energy: -98.007734 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -25.026 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -243.104439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.104439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.104439 (E_RNA) where: Base-Base interactions energy: -153.373 where: short stacking energy: -86.927 Base-Backbone interact. energy: -1.287 local terms energy: -88.444054 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -25.002 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: 463 Temperature: 1.150000 Total energy: -255.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.491196 (E_RNA) where: Base-Base interactions energy: -168.676 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.001 local terms energy: -86.813617 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -21.366 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -222.115744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.115744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.115744 (E_RNA) where: Base-Base interactions energy: -151.144 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.420 local terms energy: -70.551673 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -116.984029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.984029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.984029 (E_RNA) where: Base-Base interactions energy: -41.653 where: short stacking energy: -38.496 Base-Backbone interact. energy: -0.122 local terms energy: -75.208407 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -101.502465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.502465 (E_RNA) where: Base-Base interactions energy: -41.222 where: short stacking energy: -21.846 Base-Backbone interact. energy: -0.323 local terms energy: -59.957549 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -10.676 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -96.324969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.324969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.324969 (E_RNA) where: Base-Base interactions energy: -37.071 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.240 local terms energy: -59.013038 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -12.828 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -320.611116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.611116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.611116 (E_RNA) where: Base-Base interactions energy: -220.880 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.049 local terms energy: -99.681627 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -308.238130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.238130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.238130 (E_RNA) where: Base-Base interactions energy: -206.868 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.366 local terms energy: -101.004157 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -308.396559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.396559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.396559 (E_RNA) where: Base-Base interactions energy: -216.417 where: short stacking energy: -93.816 Base-Backbone interact. energy: -1.201 local terms energy: -90.778383 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -301.242412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.242412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242412 (E_RNA) where: Base-Base interactions energy: -206.897 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.002 local terms energy: -94.343423 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -22.357 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -263.888348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.888348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.888348 (E_RNA) where: Base-Base interactions energy: -171.593 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.092 local terms energy: -92.203023 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -230.112697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112697 (E_RNA) where: Base-Base interactions energy: -148.077 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.012 local terms energy: -82.024026 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -186.764924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.764924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.764924 (E_RNA) where: Base-Base interactions energy: -110.612 where: short stacking energy: -48.179 Base-Backbone interact. energy: -1.073 local terms energy: -75.079732 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -13.380 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -98.277985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.277985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.277985 (E_RNA) where: Base-Base interactions energy: -33.563 where: short stacking energy: -33.563 Base-Backbone interact. energy: 1.598 local terms energy: -66.312962 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -6.767 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -103.919766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919766 (E_RNA) where: Base-Base interactions energy: -36.146 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.262 local terms energy: -67.510864 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -94.845715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.845715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.845715 (E_RNA) where: Base-Base interactions energy: -29.453 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.228 local terms energy: -65.165068 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -313.380387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.380387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.380387 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -89.699 Base-Backbone interact. energy: -0.061 local terms energy: -97.707539 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -312.544279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.544279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.544279 (E_RNA) where: Base-Base interactions energy: -211.241 where: short stacking energy: -97.256 Base-Backbone interact. energy: -1.062 local terms energy: -100.241507 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -299.321363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.321363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.321363 (E_RNA) where: Base-Base interactions energy: -199.787 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.055 local terms energy: -99.478582 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -25.457 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -303.722953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.722953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.722953 (E_RNA) where: Base-Base interactions energy: -205.132 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.696 local terms energy: -97.894701 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -248.986116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.986116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.986116 (E_RNA) where: Base-Base interactions energy: -166.876 where: short stacking energy: -66.959 Base-Backbone interact. energy: -2.008 local terms energy: -80.101980 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -229.929206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.929206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.929206 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.124 local terms energy: -79.258936 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.201 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -198.850970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.850970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.850970 (E_RNA) where: Base-Base interactions energy: -123.375 where: short stacking energy: -60.871 Base-Backbone interact. energy: 0.635 local terms energy: -76.109978 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -118.054001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.054001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.054001 (E_RNA) where: Base-Base interactions energy: -49.091 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.146 local terms energy: -68.817193 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -97.466631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.466631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.466631 (E_RNA) where: Base-Base interactions energy: -32.477 where: short stacking energy: -32.477 Base-Backbone interact. energy: -0.162 local terms energy: -64.827797 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -96.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.885717 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.102 local terms energy: -61.208222 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -9.762 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -312.880295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.880295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.880295 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.188 local terms energy: -94.574207 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -309.892591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.892591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.892591 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.849 local terms energy: -93.847713 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -299.804774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.804774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.804774 (E_RNA) where: Base-Base interactions energy: -201.834 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.421 local terms energy: -97.549736 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -300.213283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.213283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.213283 (E_RNA) where: Base-Base interactions energy: -205.219 where: short stacking energy: -86.157 Base-Backbone interact. energy: -0.121 local terms energy: -94.873064 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -228.456636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.456636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456636 (E_RNA) where: Base-Base interactions energy: -150.370 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.188 local terms energy: -77.898634 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -262.899389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.899389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.899389 (E_RNA) where: Base-Base interactions energy: -182.840 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.910 local terms energy: -79.149231 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -23.608 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -208.268127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.268127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.268127 (E_RNA) where: Base-Base interactions energy: -127.215 where: short stacking energy: -55.864 Base-Backbone interact. energy: -0.539 local terms energy: -80.514004 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -108.245825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.245825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245825 (E_RNA) where: Base-Base interactions energy: -36.127 where: short stacking energy: -28.297 Base-Backbone interact. energy: -0.247 local terms energy: -71.872460 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -16.476 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -92.618445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.618445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.618445 (E_RNA) where: Base-Base interactions energy: -35.057 where: short stacking energy: -35.057 Base-Backbone interact. energy: 0.395 local terms energy: -57.956562 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -97.836466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.836466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.836466 (E_RNA) where: Base-Base interactions energy: -38.141 where: short stacking energy: -19.574 Base-Backbone interact. energy: -0.364 local terms energy: -59.331828 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -322.986310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.986310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.986310 (E_RNA) where: Base-Base interactions energy: -223.931 where: short stacking energy: -93.212 Base-Backbone interact. energy: -0.673 local terms energy: -98.382417 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -318.105212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.105212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.105212 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -89.229 Base-Backbone interact. energy: -1.278 local terms energy: -96.292328 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -28.099 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -308.130758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.130758 (E_RNA) where: Base-Base interactions energy: -214.854 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.471 local terms energy: -92.805507 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -296.759261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759261 (E_RNA) where: Base-Base interactions energy: -198.813 where: short stacking energy: -83.358 Base-Backbone interact. energy: -0.423 local terms energy: -97.523217 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -228.727848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.727848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.727848 (E_RNA) where: Base-Base interactions energy: -143.812 where: short stacking energy: -72.876 Base-Backbone interact. energy: -0.182 local terms energy: -84.734338 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -17.738 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -248.369169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.369169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.369169 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.016 local terms energy: -86.531745 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -197.711002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.711002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.711002 (E_RNA) where: Base-Base interactions energy: -117.496 where: short stacking energy: -57.433 Base-Backbone interact. energy: -1.179 local terms energy: -79.036195 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -100.284662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.284662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.284662 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -39.591 Base-Backbone interact. energy: 1.560 local terms energy: -62.253365 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -92.713687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.713687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.713687 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -35.886 Base-Backbone interact. energy: 0.911 local terms energy: -42.462553 where: bonds (distance) C4'-P energy: -0.146 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -9.067 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -99.687862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.687862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.687862 (E_RNA) where: Base-Base interactions energy: -48.236 where: short stacking energy: -48.236 Base-Backbone interact. energy: -0.146 local terms energy: -51.306643 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -5.091 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -321.246183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.246183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.246183 (E_RNA) where: Base-Base interactions energy: -222.635 where: short stacking energy: -93.022 Base-Backbone interact. energy: -1.223 local terms energy: -97.388601 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -310.869904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.869904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.869904 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -92.412 Base-Backbone interact. energy: -0.912 local terms energy: -93.123844 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -312.560140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.560140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.560140 (E_RNA) where: Base-Base interactions energy: -206.497 where: short stacking energy: -91.468 Base-Backbone interact. energy: -0.480 local terms energy: -105.582532 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -301.672554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.672554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.672554 (E_RNA) where: Base-Base interactions energy: -207.613 where: short stacking energy: -80.588 Base-Backbone interact. energy: -3.208 local terms energy: -90.851488 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -20.663 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -285.189511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.189511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.189511 (E_RNA) where: Base-Base interactions energy: -191.673 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.442 local terms energy: -93.074210 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -250.978220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.978220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.978220 (E_RNA) where: Base-Base interactions energy: -161.812 where: short stacking energy: -80.859 Base-Backbone interact. energy: 1.860 local terms energy: -91.026117 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -195.876626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.876626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.876626 (E_RNA) where: Base-Base interactions energy: -126.878 where: short stacking energy: -53.601 Base-Backbone interact. energy: -0.980 local terms energy: -68.018345 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -104.118506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.118506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.118506 (E_RNA) where: Base-Base interactions energy: -48.666 where: short stacking energy: -26.519 Base-Backbone interact. energy: 0.616 local terms energy: -56.069121 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.948 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -96.467532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.467532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.467532 (E_RNA) where: Base-Base interactions energy: -43.072 where: short stacking energy: -38.907 Base-Backbone interact. energy: -0.629 local terms energy: -52.766764 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: 1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -93.857532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.857532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.857532 (E_RNA) where: Base-Base interactions energy: -48.904 where: short stacking energy: -31.630 Base-Backbone interact. energy: -0.488 local terms energy: -44.465915 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -0.083 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -320.946851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.946851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.946851 (E_RNA) where: Base-Base interactions energy: -218.112 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.011 local terms energy: -102.824320 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -304.913187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.913187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.913187 (E_RNA) where: Base-Base interactions energy: -212.163 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.008 local terms energy: -92.742363 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -315.495518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.495518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.495518 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.459 local terms energy: -99.891657 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -291.902228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.902228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.902228 (E_RNA) where: Base-Base interactions energy: -196.699 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.633 local terms energy: -94.570182 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -28.117 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -274.142230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.142230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.142230 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.274 local terms energy: -93.392995 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -233.688385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.688385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.688385 (E_RNA) where: Base-Base interactions energy: -147.116 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.101 local terms energy: -86.471302 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -18.175 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -208.778008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.778008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.778008 (E_RNA) where: Base-Base interactions energy: -132.964 where: short stacking energy: -57.089 Base-Backbone interact. energy: -0.128 local terms energy: -75.686116 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -12.036 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -95.615312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.615312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.615312 (E_RNA) where: Base-Base interactions energy: -37.748 where: short stacking energy: -25.387 Base-Backbone interact. energy: -0.247 local terms energy: -57.620487 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: 3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -99.998059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.998059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.998059 (E_RNA) where: Base-Base interactions energy: -31.799 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.027 local terms energy: -68.172931 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -95.076567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.076567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.076567 (E_RNA) where: Base-Base interactions energy: -41.650 where: short stacking energy: -33.105 Base-Backbone interact. energy: 1.082 local terms energy: -54.508553 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -6.533 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -313.784583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.784583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.784583 (E_RNA) where: Base-Base interactions energy: -213.239 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.619 local terms energy: -99.926658 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -314.914030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.914030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.914030 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -94.571 Base-Backbone interact. energy: -1.225 local terms energy: -95.249696 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -322.389951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.389951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.389951 (E_RNA) where: Base-Base interactions energy: -216.697 where: short stacking energy: -92.749 Base-Backbone interact. energy: -0.722 local terms energy: -104.971249 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -295.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.995388 (E_RNA) where: Base-Base interactions energy: -205.936 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.245 local terms energy: -89.815021 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -288.983346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.983346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.983346 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -87.157 Base-Backbone interact. energy: -0.267 local terms energy: -94.090636 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -230.197464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.197464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.197464 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -63.984 Base-Backbone interact. energy: -0.124 local terms energy: -85.632563 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -189.240424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.240424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.240424 (E_RNA) where: Base-Base interactions energy: -119.570 where: short stacking energy: -61.246 Base-Backbone interact. energy: 0.242 local terms energy: -69.912098 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -13.221 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -110.870153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.870153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.870153 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -35.819 Base-Backbone interact. energy: -0.322 local terms energy: -52.607799 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -0.939 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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -112.172841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.172841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.172841 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -29.195 Base-Backbone interact. energy: 1.904 local terms energy: -79.776148 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -100.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.552661 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -42.286 Base-Backbone interact. energy: 0.043 local terms energy: -58.309863 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -0.352 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -314.659610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.659610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.659610 (E_RNA) where: Base-Base interactions energy: -219.003 where: short stacking energy: -94.640 Base-Backbone interact. energy: 0.290 local terms energy: -95.946535 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -28.721 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -312.757245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.757245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.757245 (E_RNA) where: Base-Base interactions energy: -219.014 where: short stacking energy: -88.800 Base-Backbone interact. energy: -0.597 local terms energy: -93.146195 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.891 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -307.737998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.737998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737998 (E_RNA) where: Base-Base interactions energy: -218.129 where: short stacking energy: -80.817 Base-Backbone interact. energy: -0.690 local terms energy: -88.919109 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -295.642856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.642856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.642856 (E_RNA) where: Base-Base interactions energy: -197.284 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.047 local terms energy: -98.312080 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -291.981269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.981269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.981269 (E_RNA) where: Base-Base interactions energy: -203.890 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.005 local terms energy: -88.085873 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -24.944 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: 471 Temperature: 1.150000 Total energy: -234.925679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.925679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.925679 (E_RNA) where: Base-Base interactions energy: -151.190 where: short stacking energy: -65.464 Base-Backbone interact. energy: -0.904 local terms energy: -82.831800 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -13.608 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: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -182.382230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.382230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.382230 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.091 local terms energy: -61.360848 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -125.224759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224759 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -42.150 Base-Backbone interact. energy: 0.415 local terms energy: -67.555670 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -97.584101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.584101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.584101 (E_RNA) where: Base-Base interactions energy: -36.449 where: short stacking energy: -35.739 Base-Backbone interact. energy: -0.183 local terms energy: -60.952800 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -6.415 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -93.982371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.982371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.982371 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.110 local terms energy: -51.408493 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -316.258568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.258568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.258568 (E_RNA) where: Base-Base interactions energy: -215.580 where: short stacking energy: -92.039 Base-Backbone interact. energy: -0.370 local terms energy: -100.308565 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -315.442434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.442434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.442434 (E_RNA) where: Base-Base interactions energy: -215.861 where: short stacking energy: -87.936 Base-Backbone interact. energy: 0.237 local terms energy: -99.818549 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -29.027 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -314.585073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.585073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.585073 (E_RNA) where: Base-Base interactions energy: -219.653 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.013 local terms energy: -94.918415 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -291.018074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.018074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.018074 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.009 local terms energy: -89.711686 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.263 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -292.098896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.098896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.098896 (E_RNA) where: Base-Base interactions energy: -199.536 where: short stacking energy: -81.975 Base-Backbone interact. energy: -1.472 local terms energy: -91.091253 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -16.923 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -258.729558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.729558 (E_RNA) where: Base-Base interactions energy: -165.152 where: short stacking energy: -86.064 Base-Backbone interact. energy: -0.019 local terms energy: -93.558818 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -27.730 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: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -196.639794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.639794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.639794 (E_RNA) where: Base-Base interactions energy: -119.662 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.526 local terms energy: -76.451294 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -12.202 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -118.758147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.758147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.758147 (E_RNA) where: Base-Base interactions energy: -51.260 where: short stacking energy: -51.260 Base-Backbone interact. energy: -0.362 local terms energy: -67.135816 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -102.807316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.807316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807316 (E_RNA) where: Base-Base interactions energy: -46.460 where: short stacking energy: -29.320 Base-Backbone interact. energy: -1.333 local terms energy: -55.014587 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -0.946 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -95.166422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.166422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.166422 (E_RNA) where: Base-Base interactions energy: -39.596 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.304 local terms energy: -55.266721 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -320.922166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.922166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.922166 (E_RNA) where: Base-Base interactions energy: -221.570 where: short stacking energy: -86.841 Base-Backbone interact. energy: -1.013 local terms energy: -98.339242 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -308.509484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.509484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.509484 (E_RNA) where: Base-Base interactions energy: -212.186 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.015 local terms energy: -96.308534 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -25.646 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -303.901715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.901715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.901715 (E_RNA) where: Base-Base interactions energy: -208.321 where: short stacking energy: -78.069 Base-Backbone interact. energy: 1.851 local terms energy: -97.431841 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -13.255 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -298.603419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.603419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.603419 (E_RNA) where: Base-Base interactions energy: -216.649 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.009 local terms energy: -81.945037 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -293.420348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.420348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.420348 (E_RNA) where: Base-Base interactions energy: -210.920 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.356 local terms energy: -82.144700 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -21.479 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: 473 Temperature: 1.150000 Total energy: -230.295402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295402 (E_RNA) where: Base-Base interactions energy: -160.638 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.375 local terms energy: -69.282046 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -239.522096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.522096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.522096 (E_RNA) where: Base-Base interactions energy: -152.849 where: short stacking energy: -65.833 Base-Backbone interact. energy: -0.810 local terms energy: -85.862980 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -16.394 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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -108.059827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.059827 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.299 local terms energy: -47.070730 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -104.296794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.296794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.296794 (E_RNA) where: Base-Base interactions energy: -43.407 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.083 local terms energy: -60.806505 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -89.770925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.770925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.770925 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -27.203 Base-Backbone interact. energy: -0.532 local terms energy: -47.263036 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: 2.787 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -315.654625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.654625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654625 (E_RNA) where: Base-Base interactions energy: -210.002 where: short stacking energy: -87.119 Base-Backbone interact. energy: -0.308 local terms energy: -105.344257 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -26.091 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -307.514255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.514255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.514255 (E_RNA) where: Base-Base interactions energy: -215.666 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.510 local terms energy: -91.338772 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -23.799 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -303.000798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.000798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.000798 (E_RNA) where: Base-Base interactions energy: -217.319 where: short stacking energy: -88.960 Base-Backbone interact. energy: 0.203 local terms energy: -85.884858 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -289.398746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.398746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.398746 (E_RNA) where: Base-Base interactions energy: -207.619 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.168 local terms energy: -81.612452 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -289.157451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.157451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.157451 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.292 local terms energy: -95.340064 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -16.428 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -243.772687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.772687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.772687 (E_RNA) where: Base-Base interactions energy: -158.908 where: short stacking energy: -77.700 Base-Backbone interact. energy: 0.805 local terms energy: -85.669690 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -238.126237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.126237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.126237 (E_RNA) where: Base-Base interactions energy: -152.254 where: short stacking energy: -76.926 Base-Backbone interact. energy: -0.105 local terms energy: -85.766632 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -111.756846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.756846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.756846 (E_RNA) where: Base-Base interactions energy: -49.867 where: short stacking energy: -27.147 Base-Backbone interact. energy: 0.546 local terms energy: -62.436613 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -112.973098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.973098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.973098 (E_RNA) where: Base-Base interactions energy: -48.694 where: short stacking energy: -48.694 Base-Backbone interact. energy: -0.156 local terms energy: -64.123108 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -90.857284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.857284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.857284 (E_RNA) where: Base-Base interactions energy: -29.075 where: short stacking energy: -29.075 Base-Backbone interact. energy: -0.176 local terms energy: -61.606897 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -10.447 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -316.136539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.136539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136539 (E_RNA) where: Base-Base interactions energy: -209.204 where: short stacking energy: -85.705 Base-Backbone interact. energy: -1.395 local terms energy: -105.537330 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -27.208 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -316.397837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.397837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397837 (E_RNA) where: Base-Base interactions energy: -219.535 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.595 local terms energy: -96.268652 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -302.052376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.052376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.052376 (E_RNA) where: Base-Base interactions energy: -209.850 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.820 local terms energy: -91.382282 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -23.940 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: 475 Temperature: 1.050000 Total energy: -297.748621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.748621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.748621 (E_RNA) where: Base-Base interactions energy: -202.599 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.086 local terms energy: -95.062982 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -25.756 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -301.099015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.099015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.099015 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.375 local terms energy: -93.771727 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -30.843 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -231.227566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.227566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.227566 (E_RNA) where: Base-Base interactions energy: -137.020 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.179 local terms energy: -94.027762 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -222.059840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.059840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.059840 (E_RNA) where: Base-Base interactions energy: -153.666 where: short stacking energy: -65.694 Base-Backbone interact. energy: 1.028 local terms energy: -69.422743 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -19.818 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -138.301400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.301400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.301400 (E_RNA) where: Base-Base interactions energy: -77.967 where: short stacking energy: -41.790 Base-Backbone interact. energy: -0.038 local terms energy: -60.296468 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -117.115952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.115952 (E_RNA) where: Base-Base interactions energy: -60.180 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.169 local terms energy: -56.767665 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -5.735 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -100.875701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.875701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.875701 (E_RNA) where: Base-Base interactions energy: -44.412 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.480 local terms energy: -55.983884 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -318.592937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.592937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.592937 (E_RNA) where: Base-Base interactions energy: -223.260 where: short stacking energy: -93.561 Base-Backbone interact. energy: -1.180 local terms energy: -94.153433 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -317.167943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.167943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.167943 (E_RNA) where: Base-Base interactions energy: -219.710 where: short stacking energy: -90.476 Base-Backbone interact. energy: -1.848 local terms energy: -95.610126 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.095 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -307.702244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.702244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.702244 (E_RNA) where: Base-Base interactions energy: -213.736 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.086 local terms energy: -93.880508 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -300.900693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.900693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.900693 (E_RNA) where: Base-Base interactions energy: -206.115 where: short stacking energy: -84.216 Base-Backbone interact. energy: 0.422 local terms energy: -95.207177 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -243.882228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.882228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.882228 (E_RNA) where: Base-Base interactions energy: -158.540 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.332 local terms energy: -85.009845 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -280.528125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.528125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.528125 (E_RNA) where: Base-Base interactions energy: -194.841 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.202 local terms energy: -85.485401 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -235.560809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.560809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.560809 (E_RNA) where: Base-Base interactions energy: -154.268 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.066 local terms energy: -81.227101 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -20.808 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -140.585687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.585687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.585687 (E_RNA) where: Base-Base interactions energy: -65.740 where: short stacking energy: -42.116 Base-Backbone interact. energy: -0.306 local terms energy: -74.539832 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -111.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.974470 (E_RNA) where: Base-Base interactions energy: -56.119 where: short stacking energy: -39.238 Base-Backbone interact. energy: -0.174 local terms energy: -55.680791 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -94.485169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.485169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.485169 (E_RNA) where: Base-Base interactions energy: -39.156 where: short stacking energy: -22.885 Base-Backbone interact. energy: -0.676 local terms energy: -54.653059 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: 5.462 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -315.043943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.043943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.043943 (E_RNA) where: Base-Base interactions energy: -215.182 where: short stacking energy: -88.554 Base-Backbone interact. energy: 1.221 local terms energy: -101.082717 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -306.284220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.284220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.284220 (E_RNA) where: Base-Base interactions energy: -212.180 where: short stacking energy: -95.016 Base-Backbone interact. energy: -0.006 local terms energy: -94.098180 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -308.834576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.834576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.834576 (E_RNA) where: Base-Base interactions energy: -209.944 where: short stacking energy: -90.044 Base-Backbone interact. energy: -1.779 local terms energy: -97.111894 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -296.252029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.252029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.252029 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.002 local terms energy: -91.921014 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -254.532958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.532958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.532958 (E_RNA) where: Base-Base interactions energy: -172.174 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.742 local terms energy: -81.616746 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.266 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -278.843639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.843639 (E_RNA) where: Base-Base interactions energy: -189.449 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.881 local terms energy: -88.513265 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -253.352377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.352377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.352377 (E_RNA) where: Base-Base interactions energy: -176.568 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.121 local terms energy: -76.663731 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -21.017 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -105.662518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.662518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.662518 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.073 local terms energy: -63.979953 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -91.783501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.783501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.783501 (E_RNA) where: Base-Base interactions energy: -40.687 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.741 local terms energy: -50.355586 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -93.594835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.594835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.594835 (E_RNA) where: Base-Base interactions energy: -43.777 where: short stacking energy: -42.495 Base-Backbone interact. energy: 0.388 local terms energy: -50.204989 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: 1.923 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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -318.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.967348 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -81.994 Base-Backbone interact. energy: -0.498 local terms energy: -103.635938 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -25.791 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -314.904328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.904328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.904328 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.258 local terms energy: -91.752008 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -313.545789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.545789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.545789 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.116 local terms energy: -99.139665 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -290.792309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.792309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792309 (E_RNA) where: Base-Base interactions energy: -209.081 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.716 local terms energy: -80.995214 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -12.622 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -282.094926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.094926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.094926 (E_RNA) where: Base-Base interactions energy: -197.680 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.089 local terms energy: -84.326409 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -233.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.933211 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.405 local terms energy: -80.616357 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -15.713 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: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -255.961771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.961771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.961771 (E_RNA) where: Base-Base interactions energy: -176.277 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.418 local terms energy: -79.266798 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -113.752294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.752294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.752294 (E_RNA) where: Base-Base interactions energy: -38.164 where: short stacking energy: -38.164 Base-Backbone interact. energy: -0.217 local terms energy: -75.371319 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -9.148 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: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -120.792479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.792479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.792479 (E_RNA) where: Base-Base interactions energy: -53.072 where: short stacking energy: -48.681 Base-Backbone interact. energy: -0.041 local terms energy: -67.679109 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -14.742 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -102.390358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.390358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.390358 (E_RNA) where: Base-Base interactions energy: -42.978 where: short stacking energy: -39.810 Base-Backbone interact. energy: 0.367 local terms energy: -59.779763 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -8.008 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -315.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.666676 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.365 local terms energy: -92.076652 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.943 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: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -310.216459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.216459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.216459 (E_RNA) where: Base-Base interactions energy: -208.347 where: short stacking energy: -84.075 Base-Backbone interact. energy: -1.281 local terms energy: -100.588408 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -305.134759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.134759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.134759 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -81.842 Base-Backbone interact. energy: -1.966 local terms energy: -94.426475 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.662 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -296.829024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.829024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.829024 (E_RNA) where: Base-Base interactions energy: -204.756 where: short stacking energy: -84.970 Base-Backbone interact. energy: -1.358 local terms energy: -90.714769 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -283.521952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.521952 (E_RNA) where: Base-Base interactions energy: -197.716 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.709 local terms energy: -85.096864 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -254.955535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.955535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.955535 (E_RNA) where: Base-Base interactions energy: -178.473 where: short stacking energy: -72.144 Base-Backbone interact. energy: 0.178 local terms energy: -76.660880 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -15.918 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -211.672376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.672376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.672376 (E_RNA) where: Base-Base interactions energy: -133.214 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.678 local terms energy: -77.780582 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -14.610 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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -102.967305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.967305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.967305 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.188 local terms energy: -65.702801 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -5.369 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -94.738643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.738643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.738643 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.997 local terms energy: -53.356614 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -95.342219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.342219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.342219 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.213 local terms energy: -54.549670 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -8.704 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -320.440925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.440925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.440925 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.004 local terms energy: -99.829360 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -305.691532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.691532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.691532 (E_RNA) where: Base-Base interactions energy: -206.248 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.007 local terms energy: -99.436122 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.627 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -315.287778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.287778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.287778 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -91.218 Base-Backbone interact. energy: 1.577 local terms energy: -94.168298 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -295.609479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.609479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.609479 (E_RNA) where: Base-Base interactions energy: -206.484 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.051 local terms energy: -89.074352 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -282.793336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.793336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.793336 (E_RNA) where: Base-Base interactions energy: -194.554 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.252 local terms energy: -87.987890 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -281.775786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.775786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.775786 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -76.525 Base-Backbone interact. energy: -0.702 local terms energy: -77.843867 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -24.563 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: 480 Temperature: 1.200000 Total energy: -213.182290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.182290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.182290 (E_RNA) where: Base-Base interactions energy: -130.807 where: short stacking energy: -57.220 Base-Backbone interact. energy: -0.089 local terms energy: -82.286457 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -104.499920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.499920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.499920 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.126 local terms energy: -63.477649 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -7.208 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -88.458808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.458808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.458808 (E_RNA) where: Base-Base interactions energy: -39.213 where: short stacking energy: -37.199 Base-Backbone interact. energy: -0.194 local terms energy: -49.052036 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -86.194166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.194166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.194166 (E_RNA) where: Base-Base interactions energy: -35.070 where: short stacking energy: -30.961 Base-Backbone interact. energy: -0.178 local terms energy: -50.946519 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.692 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -319.936997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.936997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.936997 (E_RNA) where: Base-Base interactions energy: -222.960 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.096 local terms energy: -96.881396 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -24.826 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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -314.290343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.290343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.290343 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -89.450 Base-Backbone interact. energy: -0.106 local terms energy: -99.764182 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -26.633 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: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -289.511320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.511320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.511320 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.349 local terms energy: -88.264088 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -299.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.991821 (E_RNA) where: Base-Base interactions energy: -213.144 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.592 local terms energy: -86.255760 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -285.992858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.992858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.992858 (E_RNA) where: Base-Base interactions energy: -202.443 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.413 local terms energy: -83.136770 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -280.688884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.688884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688884 (E_RNA) where: Base-Base interactions energy: -185.228 where: short stacking energy: -82.039 Base-Backbone interact. energy: -0.536 local terms energy: -94.924267 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -216.693447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.693447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.693447 (E_RNA) where: Base-Base interactions energy: -132.303 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.245 local terms energy: -84.145662 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -13.294 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -119.037725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.037725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037725 (E_RNA) where: Base-Base interactions energy: -51.212 where: short stacking energy: -49.399 Base-Backbone interact. energy: 0.217 local terms energy: -68.043059 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -13.687 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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -98.602976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.602976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.602976 (E_RNA) where: Base-Base interactions energy: -35.687 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.072 local terms energy: -62.843628 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -5.840 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -89.940834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.940834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.940834 (E_RNA) where: Base-Base interactions energy: -35.589 where: short stacking energy: -30.327 Base-Backbone interact. energy: -1.294 local terms energy: -53.057981 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -314.069886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.069886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.069886 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -83.964 Base-Backbone interact. energy: -1.107 local terms energy: -96.408042 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -303.718535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.718535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.718535 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.004 local terms energy: -96.527633 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -295.770542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.770542 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -89.621 Base-Backbone interact. energy: -0.134 local terms energy: -90.802825 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -296.566839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.566839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.566839 (E_RNA) where: Base-Base interactions energy: -197.975 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.719 local terms energy: -97.873291 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -20.087 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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -295.462262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.462262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.462262 (E_RNA) where: Base-Base interactions energy: -200.753 where: short stacking energy: -87.009 Base-Backbone interact. energy: -1.504 local terms energy: -93.205915 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -25.133 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -256.290134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.290134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.290134 (E_RNA) where: Base-Base interactions energy: -170.509 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.090 local terms energy: -85.691218 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -246.591058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.591058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.591058 (E_RNA) where: Base-Base interactions energy: -155.425 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.555 local terms energy: -90.610997 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -21.116 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: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -121.696912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.696912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.696912 (E_RNA) where: Base-Base interactions energy: -57.801 where: short stacking energy: -38.680 Base-Backbone interact. energy: -0.089 local terms energy: -63.807026 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.640 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -122.094733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.094733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.094733 (E_RNA) where: Base-Base interactions energy: -56.852 where: short stacking energy: -36.450 Base-Backbone interact. energy: 1.380 local terms energy: -66.622927 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -11.521 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -93.448543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.448543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.448543 (E_RNA) where: Base-Base interactions energy: -28.949 where: short stacking energy: -28.732 Base-Backbone interact. energy: 0.605 local terms energy: -65.105120 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.037 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -311.105732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.105732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.105732 (E_RNA) where: Base-Base interactions energy: -211.945 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.011 local terms energy: -99.149952 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -315.970672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.970672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.970672 (E_RNA) where: Base-Base interactions energy: -219.207 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.526 local terms energy: -96.237179 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -283.239046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.239046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.239046 (E_RNA) where: Base-Base interactions energy: -187.937 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.007 local terms energy: -95.295167 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -286.708410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.708410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.708410 (E_RNA) where: Base-Base interactions energy: -188.328 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.047 local terms energy: -98.333435 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -24.087 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: 483 Temperature: 1.100000 Total energy: -257.303960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.303960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.303960 (E_RNA) where: Base-Base interactions energy: -171.023 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.651 local terms energy: -85.629473 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -243.554486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.554486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.554486 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.036 local terms energy: -90.141720 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -12.786 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: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -243.938392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.938392 (E_RNA) where: Base-Base interactions energy: -165.134 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.117 local terms energy: -78.687792 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -111.051344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.051344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.051344 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -40.925 Base-Backbone interact. energy: 0.102 local terms energy: -70.228621 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -86.595952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.595952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.595952 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -27.647 Base-Backbone interact. energy: -0.244 local terms energy: -57.209976 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -3.489 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: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -89.296861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.296861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.296861 (E_RNA) where: Base-Base interactions energy: -33.254 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.278 local terms energy: -55.764716 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -8.790 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -315.823174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.823174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.823174 (E_RNA) where: Base-Base interactions energy: -215.675 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.927 local terms energy: -99.220446 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -313.451288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.451288 (E_RNA) where: Base-Base interactions energy: -214.624 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.707 local terms energy: -98.120137 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -304.332167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332167 (E_RNA) where: Base-Base interactions energy: -215.479 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.912 local terms energy: -87.941443 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -275.463340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.463340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.463340 (E_RNA) where: Base-Base interactions energy: -185.200 where: short stacking energy: -80.151 Base-Backbone interact. energy: -0.349 local terms energy: -89.914278 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -254.899728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.899728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.899728 (E_RNA) where: Base-Base interactions energy: -163.531 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.039 local terms energy: -91.328857 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -25.271 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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -272.928166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.928166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.928166 (E_RNA) where: Base-Base interactions energy: -182.640 where: short stacking energy: -80.105 Base-Backbone interact. energy: -0.020 local terms energy: -90.268147 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -26.877 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -248.269981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.269981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.269981 (E_RNA) where: Base-Base interactions energy: -164.589 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.382 local terms energy: -83.298899 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -111.265920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.265920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.265920 (E_RNA) where: Base-Base interactions energy: -53.534 where: short stacking energy: -45.264 Base-Backbone interact. energy: 1.418 local terms energy: -59.150121 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -3.973 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -99.134869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.134869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.134869 (E_RNA) where: Base-Base interactions energy: -38.779 where: short stacking energy: -35.764 Base-Backbone interact. energy: -1.612 local terms energy: -58.743291 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -94.053868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.053868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.053868 (E_RNA) where: Base-Base interactions energy: -34.537 where: short stacking energy: -31.022 Base-Backbone interact. energy: -0.032 local terms energy: -59.484873 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -4.539 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: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -318.148180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.148180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.148180 (E_RNA) where: Base-Base interactions energy: -216.448 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.294 local terms energy: -101.405777 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -311.873117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.873117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.873117 (E_RNA) where: Base-Base interactions energy: -210.335 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.415 local terms energy: -101.122402 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -304.336633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.336633 (E_RNA) where: Base-Base interactions energy: -204.274 where: short stacking energy: -86.325 Base-Backbone interact. energy: -0.034 local terms energy: -100.027836 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -24.541 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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -291.256414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.256414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.256414 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.099 local terms energy: -88.286819 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -24.654 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -241.974950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.974950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.974950 (E_RNA) where: Base-Base interactions energy: -158.817 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.098 local terms energy: -83.060079 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.405 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -292.389338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.389338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.389338 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -93.159 Base-Backbone interact. energy: -2.182 local terms energy: -82.693232 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -9.402 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -279.123205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.123205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.123205 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -80.965 Base-Backbone interact. energy: -1.044 local terms energy: -88.614994 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -109.032729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.032729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.032729 (E_RNA) where: Base-Base interactions energy: -48.941 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.042 local terms energy: -60.049899 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -92.149692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.149692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.149692 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -36.412 Base-Backbone interact. energy: -0.456 local terms energy: -50.721492 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -98.273097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.273097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.273097 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -40.843 Base-Backbone interact. energy: -0.188 local terms energy: -55.390831 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -12.991 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -311.762879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.762879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.762879 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.353 local terms energy: -95.045689 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -316.235774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.235774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.235774 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.584 local terms energy: -102.648958 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -298.365965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.365965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.365965 (E_RNA) where: Base-Base interactions energy: -199.925 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.032 local terms energy: -98.408401 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -290.044046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.044046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.044046 (E_RNA) where: Base-Base interactions energy: -196.770 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.535 local terms energy: -92.738699 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -21.442 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: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -286.391418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.391418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.391418 (E_RNA) where: Base-Base interactions energy: -202.690 where: short stacking energy: -79.285 Base-Backbone interact. energy: -0.190 local terms energy: -83.511369 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -206.590126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.590126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.590126 (E_RNA) where: Base-Base interactions energy: -123.168 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.139 local terms energy: -83.283668 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -14.709 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: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -269.882141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.882141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.882141 (E_RNA) where: Base-Base interactions energy: -176.827 where: short stacking energy: -82.645 Base-Backbone interact. energy: -0.071 local terms energy: -92.984720 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -116.662496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.662496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.662496 (E_RNA) where: Base-Base interactions energy: -58.614 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.320 local terms energy: -57.728536 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -0.519 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -113.284288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284288 (E_RNA) where: Base-Base interactions energy: -40.595 where: short stacking energy: -40.595 Base-Backbone interact. energy: -0.325 local terms energy: -72.364355 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -8.224 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: 486 Temperature: 1.350000 Total energy: -99.220743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.220743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.220743 (E_RNA) where: Base-Base interactions energy: -43.694 where: short stacking energy: -42.847 Base-Backbone interact. energy: 1.119 local terms energy: -56.645813 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -325.105986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.105986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.105986 (E_RNA) where: Base-Base interactions energy: -221.611 where: short stacking energy: -93.239 Base-Backbone interact. energy: -1.216 local terms energy: -102.279255 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -311.096345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.096345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.096345 (E_RNA) where: Base-Base interactions energy: -214.874 where: short stacking energy: -86.443 Base-Backbone interact. energy: -0.084 local terms energy: -96.139114 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -27.616 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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -320.911925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.911925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.911925 (E_RNA) where: Base-Base interactions energy: -219.003 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.004 local terms energy: -101.904973 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -14.434 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -299.386609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.386609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.386609 (E_RNA) where: Base-Base interactions energy: -203.384 where: short stacking energy: -86.832 Base-Backbone interact. energy: -1.671 local terms energy: -94.331486 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -25.505 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -281.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.835536 (E_RNA) where: Base-Base interactions energy: -200.520 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.004 local terms energy: -81.311985 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -250.482241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.482241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.482241 (E_RNA) where: Base-Base interactions energy: -166.163 where: short stacking energy: -71.525 Base-Backbone interact. energy: -1.197 local terms energy: -83.121965 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -14.906 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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -196.396920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.396920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.396920 (E_RNA) where: Base-Base interactions energy: -117.845 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.268 local terms energy: -78.284523 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -11.010 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: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -104.867313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.867313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.867313 (E_RNA) where: Base-Base interactions energy: -47.090 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.844 local terms energy: -56.932995 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: 1.215 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: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -100.445269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.445269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.445269 (E_RNA) where: Base-Base interactions energy: -35.980 where: short stacking energy: -35.560 Base-Backbone interact. energy: 0.584 local terms energy: -65.048920 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -90.537191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.537191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.537191 (E_RNA) where: Base-Base interactions energy: -30.875 where: short stacking energy: -30.875 Base-Backbone interact. energy: 0.215 local terms energy: -59.877422 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -320.600727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.600727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.600727 (E_RNA) where: Base-Base interactions energy: -221.258 where: short stacking energy: -92.148 Base-Backbone interact. energy: -1.030 local terms energy: -98.312518 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -306.769088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.769088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.769088 (E_RNA) where: Base-Base interactions energy: -212.686 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.029 local terms energy: -94.053644 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -27.735 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -296.415869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.415869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.415869 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -81.891 Base-Backbone interact. energy: 0.133 local terms energy: -91.169416 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -300.190583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.190583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.190583 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -87.609 Base-Backbone interact. energy: -1.371 local terms energy: -94.958043 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -266.074506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.074506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.074506 (E_RNA) where: Base-Base interactions energy: -186.648 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.053 local terms energy: -79.373415 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -18.971 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -269.070352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.070352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070352 (E_RNA) where: Base-Base interactions energy: -185.817 where: short stacking energy: -78.122 Base-Backbone interact. energy: 0.367 local terms energy: -83.620420 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -222.130880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.130880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.130880 (E_RNA) where: Base-Base interactions energy: -138.692 where: short stacking energy: -66.034 Base-Backbone interact. energy: -1.002 local terms energy: -82.436091 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -15.388 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -103.973448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.973448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.973448 (E_RNA) where: Base-Base interactions energy: -32.652 where: short stacking energy: -31.605 Base-Backbone interact. energy: -0.316 local terms energy: -71.005460 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.001 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -98.469484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.469484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.469484 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.206 local terms energy: -60.410353 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -10.334 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -104.685449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.685449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.685449 (E_RNA) where: Base-Base interactions energy: -44.936 where: short stacking energy: -34.216 Base-Backbone interact. energy: 0.678 local terms energy: -60.427043 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -4.185 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: 489 Temperature: 0.900000 Total energy: -312.931240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.931240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.931240 (E_RNA) where: Base-Base interactions energy: -208.953 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.551 local terms energy: -103.427263 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -314.926560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.926560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.926560 (E_RNA) where: Base-Base interactions energy: -212.529 where: short stacking energy: -92.544 Base-Backbone interact. energy: -0.036 local terms energy: -102.361061 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -293.313843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.313843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.313843 (E_RNA) where: Base-Base interactions energy: -200.097 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.844 local terms energy: -92.373082 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -298.813431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.813431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.813431 (E_RNA) where: Base-Base interactions energy: -205.826 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.831 local terms energy: -92.156640 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -26.010 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -274.157547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.157547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.157547 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.137 local terms energy: -74.765738 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -20.799 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -280.614097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.614097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.614097 (E_RNA) where: Base-Base interactions energy: -197.757 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.051 local terms energy: -82.806656 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -21.892 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -202.100287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.100287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.100287 (E_RNA) where: Base-Base interactions energy: -138.494 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.289 local terms energy: -63.316990 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -106.469592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.469592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469592 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -35.778 Base-Backbone interact. energy: -1.217 local terms energy: -55.297051 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -105.921422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.921422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.921422 (E_RNA) where: Base-Base interactions energy: -39.750 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.273 local terms energy: -65.898834 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -10.715 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -82.102189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.102189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.102189 (E_RNA) where: Base-Base interactions energy: -23.839 where: short stacking energy: -18.405 Base-Backbone interact. energy: 0.256 local terms energy: -58.520109 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: 6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -307.517521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.517521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.517521 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.041 local terms energy: -99.264153 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -29.101 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -308.047946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.047946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.047946 (E_RNA) where: Base-Base interactions energy: -217.588 where: short stacking energy: -85.111 Base-Backbone interact. energy: -0.623 local terms energy: -89.836380 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -23.564 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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -302.710527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.710527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.710527 (E_RNA) where: Base-Base interactions energy: -208.821 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.366 local terms energy: -93.523637 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -23.161 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -293.570527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570527 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.050 local terms energy: -94.924701 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -25.394 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -277.054824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.054824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054824 (E_RNA) where: Base-Base interactions energy: -195.450 where: short stacking energy: -82.862 Base-Backbone interact. energy: -0.189 local terms energy: -81.415409 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -23.016 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -273.893774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893774 (E_RNA) where: Base-Base interactions energy: -186.263 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.222 local terms energy: -87.409210 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -25.974 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -221.529008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.529008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.529008 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -67.997 Base-Backbone interact. energy: -0.115 local terms energy: -85.580033 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.152 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -106.763293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.763293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.763293 (E_RNA) where: Base-Base interactions energy: -38.959 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.121 local terms energy: -67.682960 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -0.771 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -95.561507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.561507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.561507 (E_RNA) where: Base-Base interactions energy: -39.028 where: short stacking energy: -33.069 Base-Backbone interact. energy: 0.819 local terms energy: -57.352592 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -105.109506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.109506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.109506 (E_RNA) where: Base-Base interactions energy: -34.376 where: short stacking energy: -29.167 Base-Backbone interact. energy: 1.224 local terms energy: -71.958200 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -317.852089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.852089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.852089 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -90.541 Base-Backbone interact. energy: -1.317 local terms energy: -98.263526 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -311.991436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.991436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.991436 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.672 local terms energy: -89.539239 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -292.062033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.062033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.062033 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.173 local terms energy: -94.290796 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -289.347786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.347786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.347786 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -85.750 Base-Backbone interact. energy: -1.234 local terms energy: -91.478831 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -15.208 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: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -291.134007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.134007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.134007 (E_RNA) where: Base-Base interactions energy: -199.178 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.648 local terms energy: -91.308083 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -21.017 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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -271.393899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.393899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.393899 (E_RNA) where: Base-Base interactions energy: -189.912 where: short stacking energy: -82.235 Base-Backbone interact. energy: -0.018 local terms energy: -81.463589 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -218.445699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.445699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.445699 (E_RNA) where: Base-Base interactions energy: -131.264 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.436 local terms energy: -86.746110 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -104.165590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.165590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.165590 (E_RNA) where: Base-Base interactions energy: -31.330 where: short stacking energy: -31.330 Base-Backbone interact. energy: 0.802 local terms energy: -73.637677 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -4.127 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: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -120.947649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.947649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.947649 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -32.317 Base-Backbone interact. energy: 1.804 local terms energy: -66.784680 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -104.717283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.717283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.717283 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.172 local terms energy: -64.057709 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -4.851 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -323.252638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.252638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252638 (E_RNA) where: Base-Base interactions energy: -224.109 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.004 local terms energy: -99.139871 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -28.736 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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -311.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.209767 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.123 local terms energy: -96.212066 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -27.601 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -299.128483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128483 (E_RNA) where: Base-Base interactions energy: -211.756 where: short stacking energy: -89.785 Base-Backbone interact. energy: -1.374 local terms energy: -85.998237 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -287.498319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.498319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498319 (E_RNA) where: Base-Base interactions energy: -191.118 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.127 local terms energy: -96.252931 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -290.387629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.387629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.387629 (E_RNA) where: Base-Base interactions energy: -202.852 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.732 local terms energy: -86.803608 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -260.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.198833 (E_RNA) where: Base-Base interactions energy: -177.057 where: short stacking energy: -78.724 Base-Backbone interact. energy: -0.343 local terms energy: -82.798621 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -220.226900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.226900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.226900 (E_RNA) where: Base-Base interactions energy: -143.224 where: short stacking energy: -64.114 Base-Backbone interact. energy: -0.302 local terms energy: -76.701270 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -11.691 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -98.656241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.656241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.656241 (E_RNA) where: Base-Base interactions energy: -39.429 where: short stacking energy: -39.429 Base-Backbone interact. energy: -0.343 local terms energy: -58.883633 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -92.671524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.671524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.671524 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -23.549 Base-Backbone interact. energy: -0.283 local terms energy: -59.650511 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -99.214172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.214172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.214172 (E_RNA) where: Base-Base interactions energy: -32.997 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.115 local terms energy: -66.102142 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -317.739646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.739646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.739646 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -85.753 Base-Backbone interact. energy: -1.262 local terms energy: -90.457109 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -309.166588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.166588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.166588 (E_RNA) where: Base-Base interactions energy: -212.007 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.005 local terms energy: -97.155004 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -297.457441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.457441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.457441 (E_RNA) where: Base-Base interactions energy: -208.926 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.266 local terms energy: -88.265812 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -300.060108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.060108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.060108 (E_RNA) where: Base-Base interactions energy: -201.231 where: short stacking energy: -84.259 Base-Backbone interact. energy: -1.092 local terms energy: -97.736478 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -293.297919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.297919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.297919 (E_RNA) where: Base-Base interactions energy: -205.904 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.005 local terms energy: -87.388678 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -250.174450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.174450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.174450 (E_RNA) where: Base-Base interactions energy: -163.197 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.117 local terms energy: -86.860666 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -244.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340715 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.314 local terms energy: -79.669831 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -9.330 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -120.491987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.491987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.491987 (E_RNA) where: Base-Base interactions energy: -54.328 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.503 local terms energy: -65.660523 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -111.163613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.163613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.163613 (E_RNA) where: Base-Base interactions energy: -42.992 where: short stacking energy: -29.347 Base-Backbone interact. energy: -0.361 local terms energy: -67.811362 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -0.061 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -94.923133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.923133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.923133 (E_RNA) where: Base-Base interactions energy: -38.140 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.034 local terms energy: -56.748888 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -10.014 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -317.472954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.472954 (E_RNA) where: Base-Base interactions energy: -217.954 where: short stacking energy: -89.832 Base-Backbone interact. energy: -0.991 local terms energy: -98.528067 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -303.982414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.982414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.982414 (E_RNA) where: Base-Base interactions energy: -211.121 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.019 local terms energy: -92.842878 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -300.225931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.225931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.225931 (E_RNA) where: Base-Base interactions energy: -201.407 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.577 local terms energy: -98.241580 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -300.935475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.935475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.935475 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.788 local terms energy: -94.805714 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -27.028 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -294.961291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.961291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.961291 (E_RNA) where: Base-Base interactions energy: -194.238 where: short stacking energy: -72.187 Base-Backbone interact. energy: -2.050 local terms energy: -98.673734 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -16.823 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: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -238.186121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.186121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.186121 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.153 local terms energy: -89.517063 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -117.181993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.181993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.181993 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.018 local terms energy: -66.551544 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -14.385 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -186.356850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.356850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.356850 (E_RNA) where: Base-Base interactions energy: -120.861 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.239 local terms energy: -65.256123 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -6.987 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -103.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262601 (E_RNA) where: Base-Base interactions energy: -41.078 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.062 local terms energy: -62.122224 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -5.321 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -106.414121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.414121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.414121 (E_RNA) where: Base-Base interactions energy: -36.164 where: short stacking energy: -35.841 Base-Backbone interact. energy: 0.084 local terms energy: -70.334049 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -14.119 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -312.237820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.237820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.237820 (E_RNA) where: Base-Base interactions energy: -217.702 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.167 local terms energy: -94.368962 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -301.541309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.541309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.541309 (E_RNA) where: Base-Base interactions energy: -200.095 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.743 local terms energy: -100.702502 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -310.847083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.847083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.847083 (E_RNA) where: Base-Base interactions energy: -213.022 where: short stacking energy: -87.283 Base-Backbone interact. energy: -1.021 local terms energy: -96.804022 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -296.793966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.793966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.793966 (E_RNA) where: Base-Base interactions energy: -202.463 where: short stacking energy: -85.728 Base-Backbone interact. energy: -0.106 local terms energy: -94.225055 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -24.474 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -290.759744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.759744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759744 (E_RNA) where: Base-Base interactions energy: -213.957 where: short stacking energy: -83.286 Base-Backbone interact. energy: -1.006 local terms energy: -75.797090 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -22.545 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: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -235.269508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.269508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.269508 (E_RNA) where: Base-Base interactions energy: -139.038 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.486 local terms energy: -95.745094 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -150.075811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.075811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.075811 (E_RNA) where: Base-Base interactions energy: -78.604 where: short stacking energy: -49.109 Base-Backbone interact. energy: -0.171 local terms energy: -71.300385 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -105.575252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.575252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.575252 (E_RNA) where: Base-Base interactions energy: -43.319 where: short stacking energy: -40.347 Base-Backbone interact. energy: 1.221 local terms energy: -63.477627 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.843 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -182.322451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.322451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.322451 (E_RNA) where: Base-Base interactions energy: -109.906 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.566 local terms energy: -71.851369 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -108.276057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.276057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.276057 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.122 local terms energy: -60.284433 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -12.271 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -314.235791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.235791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.235791 (E_RNA) where: Base-Base interactions energy: -214.836 where: short stacking energy: -89.506 Base-Backbone interact. energy: -1.198 local terms energy: -98.202239 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -310.439853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.439853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.439853 (E_RNA) where: Base-Base interactions energy: -220.727 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.470 local terms energy: -89.243067 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -305.492354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.492354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.492354 (E_RNA) where: Base-Base interactions energy: -215.209 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.262 local terms energy: -90.021763 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -298.233105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.233105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.233105 (E_RNA) where: Base-Base interactions energy: -211.215 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.029 local terms energy: -86.989042 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -26.458 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -296.067816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.067816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.067816 (E_RNA) where: Base-Base interactions energy: -205.693 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.184 local terms energy: -90.191080 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -241.817530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.817530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.817530 (E_RNA) where: Base-Base interactions energy: -161.072 where: short stacking energy: -77.362 Base-Backbone interact. energy: -0.033 local terms energy: -80.712243 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -132.419679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.419679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.419679 (E_RNA) where: Base-Base interactions energy: -59.674 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.361 local terms energy: -72.385215 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -8.855 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -115.719150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.719150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.719150 (E_RNA) where: Base-Base interactions energy: -60.071 where: short stacking energy: -34.717 Base-Backbone interact. energy: -0.300 local terms energy: -55.347908 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -187.234579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.234579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.234579 (E_RNA) where: Base-Base interactions energy: -121.265 where: short stacking energy: -50.350 Base-Backbone interact. energy: 0.117 local terms energy: -66.086028 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -5.941 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: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -95.369046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.369046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.369046 (E_RNA) where: Base-Base interactions energy: -30.645 where: short stacking energy: -26.919 Base-Backbone interact. energy: -0.309 local terms energy: -64.415527 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -321.353707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.353707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.353707 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.185 local terms energy: -98.331376 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -314.913251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.913251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.913251 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.819 local terms energy: -103.479033 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -24.518 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -311.129913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.129913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.129913 (E_RNA) where: Base-Base interactions energy: -209.100 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.696 local terms energy: -101.333337 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -307.388885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.388885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.388885 (E_RNA) where: Base-Base interactions energy: -211.428 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.010 local terms energy: -95.950588 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -26.182 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: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -280.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.638399 (E_RNA) where: Base-Base interactions energy: -189.936 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.348 local terms energy: -90.354658 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -26.754 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -236.814902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814902 (E_RNA) where: Base-Base interactions energy: -155.755 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.014 local terms energy: -81.045437 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -106.100697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.100697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.100697 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -36.054 Base-Backbone interact. energy: -0.212 local terms energy: -65.135260 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -6.825 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: 497 Temperature: 1.250000 Total energy: -187.456032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.456032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.456032 (E_RNA) where: Base-Base interactions energy: -117.239 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.260 local terms energy: -69.957472 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.139 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: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -98.613621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613621 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.628 local terms energy: -55.733343 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: 3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -89.098188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.098188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.098188 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -19.216 Base-Backbone interact. energy: -0.178 local terms energy: -58.220857 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -317.479269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.479269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.479269 (E_RNA) where: Base-Base interactions energy: -222.289 where: short stacking energy: -90.460 Base-Backbone interact. energy: -0.744 local terms energy: -94.446515 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -306.160055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.160055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.160055 (E_RNA) where: Base-Base interactions energy: -206.522 where: short stacking energy: -91.164 Base-Backbone interact. energy: -0.831 local terms energy: -98.806781 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -298.595590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.595590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595590 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.811 local terms energy: -93.320569 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -23.884 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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -302.188887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.188887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.188887 (E_RNA) where: Base-Base interactions energy: -210.248 where: short stacking energy: -88.571 Base-Backbone interact. energy: -2.259 local terms energy: -89.682469 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -290.842615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.842615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.842615 (E_RNA) where: Base-Base interactions energy: -210.520 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.901 local terms energy: -79.421114 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -246.882959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.882959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.882959 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.047 local terms energy: -84.871162 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -19.296 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -200.291373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.291373 (E_RNA) where: Base-Base interactions energy: -123.671 where: short stacking energy: -58.474 Base-Backbone interact. energy: 0.673 local terms energy: -77.294034 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -110.310380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.310380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310380 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -49.271 Base-Backbone interact. energy: -0.541 local terms energy: -60.498724 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -11.315 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -104.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.594193 (E_RNA) where: Base-Base interactions energy: -38.171 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.477 local terms energy: -65.946650 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.001 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: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -94.144030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.144030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.144030 (E_RNA) where: Base-Base interactions energy: -32.724 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.802 local terms energy: -60.618508 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -313.313150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.313150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.313150 (E_RNA) where: Base-Base interactions energy: -223.739 where: short stacking energy: -90.424 Base-Backbone interact. energy: -1.364 local terms energy: -88.209938 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -309.488909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.488909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.488909 (E_RNA) where: Base-Base interactions energy: -211.047 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.623 local terms energy: -97.819586 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -26.680 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: 499 Temperature: 1.000000 Total energy: -287.363374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.363374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.363374 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -76.848 Base-Backbone interact. energy: -1.424 local terms energy: -84.282337 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -289.463192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.463192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.463192 (E_RNA) where: Base-Base interactions energy: -194.603 where: short stacking energy: -90.200 Base-Backbone interact. energy: -1.177 local terms energy: -93.682610 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -292.794048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.794048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.794048 (E_RNA) where: Base-Base interactions energy: -208.656 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.753 local terms energy: -83.385847 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -7.912 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: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -232.083025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.083025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.083025 (E_RNA) where: Base-Base interactions energy: -149.428 where: short stacking energy: -69.703 Base-Backbone interact. energy: -1.106 local terms energy: -81.548973 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -207.219446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.219446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.219446 (E_RNA) where: Base-Base interactions energy: -133.178 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.397 local terms energy: -73.644171 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -14.180 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: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -96.835733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.835733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.835733 (E_RNA) where: Base-Base interactions energy: -35.762 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.461 local terms energy: -60.612953 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: 3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -104.442667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.442667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.442667 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -39.918 Base-Backbone interact. energy: 0.060 local terms energy: -64.584662 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -6.934 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -98.887882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.887882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.887882 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -32.816 Base-Backbone interact. energy: -0.623 local terms energy: -49.149030 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -315.661084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661084 (E_RNA) where: Base-Base interactions energy: -216.010 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.588 local terms energy: -99.062408 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -312.301056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.301056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.301056 (E_RNA) where: Base-Base interactions energy: -213.487 where: short stacking energy: -97.719 Base-Backbone interact. energy: -1.121 local terms energy: -97.693305 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -25.899 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: 500 Temperature: 1.000000 Total energy: -297.201564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.201564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.201564 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -77.833 Base-Backbone interact. energy: 0.735 local terms energy: -91.676704 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -290.175756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.175756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.175756 (E_RNA) where: Base-Base interactions energy: -194.408 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.161 local terms energy: -95.607654 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -295.345231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.345231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.345231 (E_RNA) where: Base-Base interactions energy: -205.148 where: short stacking energy: -84.552 Base-Backbone interact. energy: -0.408 local terms energy: -89.789273 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -225.309134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.309134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.309134 (E_RNA) where: Base-Base interactions energy: -140.445 where: short stacking energy: -64.114 Base-Backbone interact. energy: -0.433 local terms energy: -84.430704 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -14.189 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -209.495129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.495129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.495129 (E_RNA) where: Base-Base interactions energy: -136.789 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.092 local terms energy: -72.614173 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -3.372 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -102.970775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.970775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.970775 (E_RNA) where: Base-Base interactions energy: -47.847 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.064 local terms energy: -55.059255 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -104.053370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.053370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.053370 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -34.510 Base-Backbone interact. energy: -0.814 local terms energy: -57.558902 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: 1.334 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -95.776229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.776229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.776229 (E_RNA) where: Base-Base interactions energy: -30.313 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.532 local terms energy: -64.931529 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -317.904404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.904404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.904404 (E_RNA) where: Base-Base interactions energy: -216.964 where: short stacking energy: -88.516 Base-Backbone interact. energy: -0.734 local terms energy: -100.206414 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -305.280509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.280509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.280509 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.423 local terms energy: -95.775424 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -294.224689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.224689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.224689 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -79.257 Base-Backbone interact. energy: -1.335 local terms energy: -88.785223 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -299.547522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.547522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.547522 (E_RNA) where: Base-Base interactions energy: -198.396 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.714 local terms energy: -100.437420 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -27.042 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -281.780605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.780605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.780605 (E_RNA) where: Base-Base interactions energy: -191.864 where: short stacking energy: -78.912 Base-Backbone interact. energy: -0.083 local terms energy: -89.833246 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -209.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775560 (E_RNA) where: Base-Base interactions energy: -121.907 where: short stacking energy: -50.107 Base-Backbone interact. energy: -0.016 local terms energy: -87.851610 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -215.902337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.902337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.902337 (E_RNA) where: Base-Base interactions energy: -139.372 where: short stacking energy: -69.242 Base-Backbone interact. energy: -0.136 local terms energy: -76.393783 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -101.870536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.870536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.870536 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -38.055 Base-Backbone interact. energy: -0.235 local terms energy: -61.923712 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -109.165161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.165161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.165161 (E_RNA) where: Base-Base interactions energy: -40.096 where: short stacking energy: -39.335 Base-Backbone interact. energy: -0.068 local terms energy: -69.000624 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -95.138399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.138399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.138399 (E_RNA) where: Base-Base interactions energy: -32.194 where: short stacking energy: -30.718 Base-Backbone interact. energy: -0.337 local terms energy: -62.606914 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -1.098 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15536362 moves confirmed later: 17454326 all moves confirmed: 32990688 percent of confirmed moves: 4.123836 current total energy: -287.390222 recalc. total energy: -287.390222 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13205200 moves confirmed later: 14376116 all moves confirmed: 27581316 percent of confirmed moves: 3.447665 current total energy: -274.986322 recalc. total energy: -274.986322 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16878463 moves confirmed later: 19192543 all moves confirmed: 36071006 percent of confirmed moves: 4.508876 current total energy: -272.002530 recalc. total energy: -272.002530 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20459672 moves confirmed later: 23881825 all moves confirmed: 44341497 percent of confirmed moves: 5.542687 current total energy: -249.122898 recalc. total energy: -249.122898 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16702976 moves confirmed later: 18999374 all moves confirmed: 35702350 percent of confirmed moves: 4.462794 current total energy: -220.530145 recalc. total energy: -220.530145 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25337364 moves confirmed later: 30301990 all moves confirmed: 55639354 percent of confirmed moves: 6.954919 current total energy: -180.787661 recalc. total energy: -180.787661 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 23318068 moves confirmed later: 27580897 all moves confirmed: 50898965 percent of confirmed moves: 6.362371 current total energy: -160.747082 recalc. total energy: -160.747082 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23503354 moves confirmed later: 27845673 all moves confirmed: 51349027 percent of confirmed moves: 6.418628 current total energy: -76.134135 recalc. total energy: -76.134135 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 25077847 moves confirmed later: 29919815 all moves confirmed: 54997662 percent of confirmed moves: 6.874708 current total energy: -53.998141 recalc. total energy: -53.998141 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24935965 moves confirmed later: 29781787 all moves confirmed: 54717752 percent of confirmed moves: 6.839719 current total energy: -47.455479 recalc. total energy: -47.455479 out arg RESULTS//1/rep16-827fe4d4_01 Time of doing 8000000 iterations: 3389.781 seconds