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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3dd2222a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3dd2222a/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 1 Temperature: 1.250000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -139.846956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.846956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.846956 (E_RNA) where: Base-Base interactions energy: -68.493 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.292 local terms energy: -71.062172 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -144.116791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.116791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.116791 (E_RNA) where: Base-Base interactions energy: -66.881 where: short stacking energy: -51.714 Base-Backbone interact. energy: -0.122 local terms energy: -77.113651 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -111.849078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.849078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.849078 (E_RNA) where: Base-Base interactions energy: -38.535 where: short stacking energy: -38.361 Base-Backbone interact. energy: -0.006 local terms energy: -73.307839 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -131.158753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.158753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.158753 (E_RNA) where: Base-Base interactions energy: -63.162 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.338 local terms energy: -67.658054 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.105 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: 2 Temperature: 1.100000 Total energy: -113.686076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.686076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.686076 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -43.441 Base-Backbone interact. energy: -0.021 local terms energy: -70.224370 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -9.381 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: 2 Temperature: 1.150000 Total energy: -103.154475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.154475 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.446 local terms energy: -66.780610 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -5.311 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -105.578339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.578339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.578339 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.193 local terms energy: -64.092923 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -9.046 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: 2 Temperature: 1.250000 Total energy: -92.147142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.147142 (E_RNA) where: Base-Base interactions energy: -31.527 where: short stacking energy: -31.527 Base-Backbone interact. energy: -0.111 local terms energy: -60.509063 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -92.076164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.076164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.076164 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.088 local terms energy: -53.219029 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -94.276838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.276838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.276838 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -37.146 Base-Backbone interact. energy: 0.879 local terms energy: -58.009604 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -141.473520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.473520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.473520 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.068 local terms energy: -78.694132 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -148.112201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.112201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.112201 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.853 local terms energy: -92.755673 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -132.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.662171 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -45.697 Base-Backbone interact. energy: 0.754 local terms energy: -79.171856 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -118.859219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.859219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.859219 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.281 local terms energy: -66.046900 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -108.755026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.755026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.755026 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.055 local terms energy: -65.226787 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -95.882198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882198 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.402 local terms energy: -53.033302 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -5.355 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -122.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.877954 (E_RNA) where: Base-Base interactions energy: -58.617 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.305 local terms energy: -63.956158 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -10.591 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -100.452896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.452896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.452896 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -25.893 Base-Backbone interact. energy: -0.149 local terms energy: -55.843012 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -86.383247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.383247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.383247 (E_RNA) where: Base-Base interactions energy: -25.646 where: short stacking energy: -25.239 Base-Backbone interact. energy: -0.368 local terms energy: -60.369112 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -98.287947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.287947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.287947 (E_RNA) where: Base-Base interactions energy: -35.937 where: short stacking energy: -24.567 Base-Backbone interact. energy: -1.551 local terms energy: -60.799494 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -182.640469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.640469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.640469 (E_RNA) where: Base-Base interactions energy: -105.723 where: short stacking energy: -50.172 Base-Backbone interact. energy: -1.580 local terms energy: -75.337153 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -132.405682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.405682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.405682 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.149 local terms energy: -82.655601 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -168.167106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.167106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.167106 (E_RNA) where: Base-Base interactions energy: -98.983 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.094 local terms energy: -69.089939 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -8.901 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -120.254148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.254148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.254148 (E_RNA) where: Base-Base interactions energy: -56.308 where: short stacking energy: -48.121 Base-Backbone interact. energy: -0.306 local terms energy: -63.639745 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -162.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.539573 (E_RNA) where: Base-Base interactions energy: -86.803 where: short stacking energy: -41.471 Base-Backbone interact. energy: -0.073 local terms energy: -75.663508 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -129.510273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.510273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.510273 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -41.653 Base-Backbone interact. energy: 0.258 local terms energy: -69.517576 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -90.752993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.752993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.752993 (E_RNA) where: Base-Base interactions energy: -37.653 where: short stacking energy: -22.914 Base-Backbone interact. energy: -0.407 local terms energy: -52.693144 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: 5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -92.005390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.005390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005390 (E_RNA) where: Base-Base interactions energy: -34.875 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.076 local terms energy: -57.053810 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -88.862666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.862666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.862666 (E_RNA) where: Base-Base interactions energy: -36.460 where: short stacking energy: -28.112 Base-Backbone interact. energy: -0.479 local terms energy: -51.923317 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -95.022585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.022585 (E_RNA) where: Base-Base interactions energy: -36.623 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.135 local terms energy: -58.265091 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -227.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.868676 (E_RNA) where: Base-Base interactions energy: -148.545 where: short stacking energy: -62.465 Base-Backbone interact. energy: 0.787 local terms energy: -80.110991 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -175.407660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.407660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.407660 (E_RNA) where: Base-Base interactions energy: -96.462 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.001 local terms energy: -78.944540 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -15.237 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -158.799847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.799847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.799847 (E_RNA) where: Base-Base interactions energy: -86.814 where: short stacking energy: -58.755 Base-Backbone interact. energy: -0.089 local terms energy: -71.896532 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -11.027 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -176.484477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.484477 (E_RNA) where: Base-Base interactions energy: -97.116 where: short stacking energy: -54.879 Base-Backbone interact. energy: -2.404 local terms energy: -76.964932 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -156.269626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.269626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.269626 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.220 local terms energy: -74.219224 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.965 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -109.111658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111658 (E_RNA) where: Base-Base interactions energy: -49.645 where: short stacking energy: -26.369 Base-Backbone interact. energy: 0.102 local terms energy: -59.569081 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -94.720550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.720550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.720550 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -24.507 Base-Backbone interact. energy: -0.246 local terms energy: -56.032396 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -90.868486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.868486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.868486 (E_RNA) where: Base-Base interactions energy: -21.842 where: short stacking energy: -16.431 Base-Backbone interact. energy: 0.275 local terms energy: -69.300879 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.979 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -88.880461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.880461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.880461 (E_RNA) where: Base-Base interactions energy: -33.739 where: short stacking energy: -24.705 Base-Backbone interact. energy: -0.119 local terms energy: -55.022237 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -2.091 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -115.168745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168745 (E_RNA) where: Base-Base interactions energy: -55.512 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.766 local terms energy: -58.890375 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -1.479 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -214.646325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.646325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.646325 (E_RNA) where: Base-Base interactions energy: -139.722 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.225 local terms energy: -74.698945 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -12.199 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: 6 Temperature: 0.950000 Total energy: -185.153711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.153711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.153711 (E_RNA) where: Base-Base interactions energy: -114.135 where: short stacking energy: -54.360 Base-Backbone interact. energy: -0.215 local terms energy: -70.803384 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -14.763 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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -162.552916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.552916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.552916 (E_RNA) where: Base-Base interactions energy: -83.319 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.083 local terms energy: -79.151426 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -154.319166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.319166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.319166 (E_RNA) where: Base-Base interactions energy: -90.088 where: short stacking energy: -55.606 Base-Backbone interact. energy: -0.288 local terms energy: -63.943196 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -11.625 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -104.933987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.933987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.933987 (E_RNA) where: Base-Base interactions energy: -42.838 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.204 local terms energy: -61.891781 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -1.204 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -142.311555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.311555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.311555 (E_RNA) where: Base-Base interactions energy: -83.287 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.166 local terms energy: -58.858677 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -96.735947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.735947 (E_RNA) where: Base-Base interactions energy: -36.423 where: short stacking energy: -27.537 Base-Backbone interact. energy: -0.348 local terms energy: -59.964742 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -87.185720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.185720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.185720 (E_RNA) where: Base-Base interactions energy: -33.076 where: short stacking energy: -16.004 Base-Backbone interact. energy: -0.110 local terms energy: -54.000194 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -2.256 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -85.739052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.739052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.739052 (E_RNA) where: Base-Base interactions energy: -35.924 where: short stacking energy: -24.288 Base-Backbone interact. energy: 5.178 local terms energy: -54.992757 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: 4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -88.110170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.110170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.110170 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -26.756 Base-Backbone interact. energy: -1.223 local terms energy: -55.325541 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -217.066376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066376 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -64.199 Base-Backbone interact. energy: 0.320 local terms energy: -71.988487 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -166.350645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.350645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.350645 (E_RNA) where: Base-Base interactions energy: -78.842 where: short stacking energy: -56.403 Base-Backbone interact. energy: -0.003 local terms energy: -87.505566 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -195.005120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.005120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.005120 (E_RNA) where: Base-Base interactions energy: -121.960 where: short stacking energy: -63.580 Base-Backbone interact. energy: 0.326 local terms energy: -73.371362 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -126.723909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.723909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.723909 (E_RNA) where: Base-Base interactions energy: -62.565 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.259 local terms energy: -63.899341 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -117.104419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.104419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.104419 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -44.676 Base-Backbone interact. energy: -0.022 local terms energy: -72.405876 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -115.401123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.401123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.401123 (E_RNA) where: Base-Base interactions energy: -50.644 where: short stacking energy: -44.156 Base-Backbone interact. energy: -0.095 local terms energy: -64.662212 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -108.545305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.545305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.545305 (E_RNA) where: Base-Base interactions energy: -50.406 where: short stacking energy: -37.616 Base-Backbone interact. energy: -0.255 local terms energy: -57.884137 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -3.714 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -94.545904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.545904 (E_RNA) where: Base-Base interactions energy: -44.566 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.650 local terms energy: -49.330035 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: 5.470 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -88.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.813066 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.676 local terms energy: -50.445119 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 1.036 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -95.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.225338 (E_RNA) where: Base-Base interactions energy: -49.122 where: short stacking energy: -29.352 Base-Backbone interact. energy: 0.066 local terms energy: -46.169432 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -207.191655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.191655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.191655 (E_RNA) where: Base-Base interactions energy: -133.433 where: short stacking energy: -63.613 Base-Backbone interact. energy: -0.465 local terms energy: -73.293671 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -159.611363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.611363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.611363 (E_RNA) where: Base-Base interactions energy: -80.644 where: short stacking energy: -48.099 Base-Backbone interact. energy: -0.207 local terms energy: -78.760415 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -192.727161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.727161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.727161 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.785 local terms energy: -75.218141 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.766 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -173.281003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.281003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.281003 (E_RNA) where: Base-Base interactions energy: -90.858 where: short stacking energy: -57.467 Base-Backbone interact. energy: -0.023 local terms energy: -82.400273 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -125.515045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.515045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.515045 (E_RNA) where: Base-Base interactions energy: -53.519 where: short stacking energy: -49.267 Base-Backbone interact. energy: 0.354 local terms energy: -72.350228 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -9.725 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: 8 Temperature: 1.150000 Total energy: -106.523271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.523271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.523271 (E_RNA) where: Base-Base interactions energy: -60.647 where: short stacking energy: -30.099 Base-Backbone interact. energy: -0.279 local terms energy: -45.596494 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -2.469 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -121.288544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.288544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.288544 (E_RNA) where: Base-Base interactions energy: -56.408 where: short stacking energy: -22.772 Base-Backbone interact. energy: -0.392 local terms energy: -64.488523 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -2.317 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -112.008353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.008353 (E_RNA) where: Base-Base interactions energy: -61.261 where: short stacking energy: -19.609 Base-Backbone interact. energy: 2.183 local terms energy: -52.929692 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: 1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -80.618178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.618178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.618178 (E_RNA) where: Base-Base interactions energy: -33.321 where: short stacking energy: -26.444 Base-Backbone interact. energy: -0.259 local terms energy: -47.038155 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -2.169 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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -88.297912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.297912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.297912 (E_RNA) where: Base-Base interactions energy: -34.670 where: short stacking energy: -30.608 Base-Backbone interact. energy: 0.731 local terms energy: -54.358790 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -235.184255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.184255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.184255 (E_RNA) where: Base-Base interactions energy: -156.074 where: short stacking energy: -72.952 Base-Backbone interact. energy: 1.877 local terms energy: -80.987237 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -194.318789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.318789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.318789 (E_RNA) where: Base-Base interactions energy: -114.098 where: short stacking energy: -63.348 Base-Backbone interact. energy: -0.011 local terms energy: -80.209060 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -146.683574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.683574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.683574 (E_RNA) where: Base-Base interactions energy: -70.588 where: short stacking energy: -51.809 Base-Backbone interact. energy: -0.247 local terms energy: -75.848749 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -189.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.215544 (E_RNA) where: Base-Base interactions energy: -107.432 where: short stacking energy: -59.842 Base-Backbone interact. energy: -0.453 local terms energy: -81.330274 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -117.336722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.336722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.336722 (E_RNA) where: Base-Base interactions energy: -48.403 where: short stacking energy: -44.393 Base-Backbone interact. energy: -0.110 local terms energy: -68.823571 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -110.850525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.850525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.850525 (E_RNA) where: Base-Base interactions energy: -47.617 where: short stacking energy: -25.012 Base-Backbone interact. energy: -0.126 local terms energy: -63.107613 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -102.601003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.601003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.601003 (E_RNA) where: Base-Base interactions energy: -44.087 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.247 local terms energy: -58.266945 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -8.441 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -89.036625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.036625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.036625 (E_RNA) where: Base-Base interactions energy: -28.738 where: short stacking energy: -27.545 Base-Backbone interact. energy: 0.011 local terms energy: -60.309369 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -89.531678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.531678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.531678 (E_RNA) where: Base-Base interactions energy: -28.852 where: short stacking energy: -29.383 Base-Backbone interact. energy: 0.211 local terms energy: -60.890516 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -82.851637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.851637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.851637 (E_RNA) where: Base-Base interactions energy: -31.472 where: short stacking energy: -20.994 Base-Backbone interact. energy: -0.510 local terms energy: -50.869278 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -230.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.292362 (E_RNA) where: Base-Base interactions energy: -143.818 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.736 local terms energy: -85.738848 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -17.869 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -201.294026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.294026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.294026 (E_RNA) where: Base-Base interactions energy: -123.899 where: short stacking energy: -62.586 Base-Backbone interact. energy: 0.592 local terms energy: -77.987750 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -181.494624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.494624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.494624 (E_RNA) where: Base-Base interactions energy: -111.274 where: short stacking energy: -48.600 Base-Backbone interact. energy: 0.144 local terms energy: -70.363787 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -114.366098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.366098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.366098 (E_RNA) where: Base-Base interactions energy: -47.562 where: short stacking energy: -35.423 Base-Backbone interact. energy: 0.440 local terms energy: -67.243847 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -2.816 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -114.631013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.631013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.631013 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -31.579 Base-Backbone interact. energy: 0.128 local terms energy: -59.400845 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -2.446 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -113.010823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.010823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.010823 (E_RNA) where: Base-Base interactions energy: -45.543 where: short stacking energy: -41.654 Base-Backbone interact. energy: -0.397 local terms energy: -67.070161 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -134.185417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.185417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.185417 (E_RNA) where: Base-Base interactions energy: -73.311 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.755 local terms energy: -60.119825 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.851 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -93.015666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.015666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.015666 (E_RNA) where: Base-Base interactions energy: -31.872 where: short stacking energy: -29.115 Base-Backbone interact. energy: -0.185 local terms energy: -60.958459 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -89.462714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.462714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.462714 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -29.922 Base-Backbone interact. energy: 0.170 local terms energy: -58.814961 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -94.015232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.015232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.015232 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -34.528 Base-Backbone interact. energy: -0.015 local terms energy: -58.981980 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -221.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.219193 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.585 local terms energy: -75.448940 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -192.522628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.522628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.522628 (E_RNA) where: Base-Base interactions energy: -108.391 where: short stacking energy: -55.111 Base-Backbone interact. energy: -0.408 local terms energy: -83.723329 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -15.553 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -193.683467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.683467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.683467 (E_RNA) where: Base-Base interactions energy: -117.791 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.035 local terms energy: -75.856950 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -121.862188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.862188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.862188 (E_RNA) where: Base-Base interactions energy: -64.937 where: short stacking energy: -22.463 Base-Backbone interact. energy: -0.350 local terms energy: -56.574294 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: 4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -103.843572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.843572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.843572 (E_RNA) where: Base-Base interactions energy: -41.229 where: short stacking energy: -34.494 Base-Backbone interact. energy: -1.166 local terms energy: -61.448752 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -11.914 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -112.671165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.671165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.671165 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -39.751 Base-Backbone interact. energy: -0.070 local terms energy: -72.106010 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -121.942884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.942884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.942884 (E_RNA) where: Base-Base interactions energy: -46.534 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.084 local terms energy: -75.325328 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -10.773 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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -97.868832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.868832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868832 (E_RNA) where: Base-Base interactions energy: -37.471 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.495 local terms energy: -59.903299 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -94.286149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.286149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.286149 (E_RNA) where: Base-Base interactions energy: -43.822 where: short stacking energy: -35.263 Base-Backbone interact. energy: -0.825 local terms energy: -49.639209 where: bonds (distance) C4'-P energy: -5.795 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -84.484769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.484769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.484769 (E_RNA) where: Base-Base interactions energy: -38.305 where: short stacking energy: -26.497 Base-Backbone interact. energy: -0.281 local terms energy: -45.898759 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -235.161750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.161750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161750 (E_RNA) where: Base-Base interactions energy: -151.831 where: short stacking energy: -81.447 Base-Backbone interact. energy: 0.294 local terms energy: -83.624737 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -18.356 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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -191.647896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.647896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.647896 (E_RNA) where: Base-Base interactions energy: -113.689 where: short stacking energy: -67.063 Base-Backbone interact. energy: 0.107 local terms energy: -78.065578 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -199.290840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.290840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.290840 (E_RNA) where: Base-Base interactions energy: -112.161 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.155 local terms energy: -86.975238 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -164.569885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.569885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.569885 (E_RNA) where: Base-Base interactions energy: -98.140 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.405 local terms energy: -66.025018 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -154.789923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.789923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.789923 (E_RNA) where: Base-Base interactions energy: -83.432 where: short stacking energy: -47.406 Base-Backbone interact. energy: -0.022 local terms energy: -71.335585 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -125.764482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.764482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.764482 (E_RNA) where: Base-Base interactions energy: -56.348 where: short stacking energy: -45.217 Base-Backbone interact. energy: -0.506 local terms energy: -68.910660 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -127.118740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.118740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.118740 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -30.182 Base-Backbone interact. energy: -0.127 local terms energy: -64.357469 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -92.274690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.274690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.274690 (E_RNA) where: Base-Base interactions energy: -35.608 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.013 local terms energy: -56.653258 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -79.686705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.686705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.686705 (E_RNA) where: Base-Base interactions energy: -26.186 where: short stacking energy: -25.496 Base-Backbone interact. energy: 0.626 local terms energy: -54.127021 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -8.739 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -98.809452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.809452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.809452 (E_RNA) where: Base-Base interactions energy: -33.616 where: short stacking energy: -32.804 Base-Backbone interact. energy: -0.215 local terms energy: -64.977909 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -229.089319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.089319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.089319 (E_RNA) where: Base-Base interactions energy: -145.909 where: short stacking energy: -75.005 Base-Backbone interact. energy: -1.028 local terms energy: -82.152242 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -201.805646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.805646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.805646 (E_RNA) where: Base-Base interactions energy: -117.006 where: short stacking energy: -60.353 Base-Backbone interact. energy: -0.150 local terms energy: -84.649537 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -208.604466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.604466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.604466 (E_RNA) where: Base-Base interactions energy: -128.952 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.418 local terms energy: -79.235014 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -107.799115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.799115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.799115 (E_RNA) where: Base-Base interactions energy: -49.164 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.784 local terms energy: -57.851606 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -124.412665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.412665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.412665 (E_RNA) where: Base-Base interactions energy: -55.820 where: short stacking energy: -46.284 Base-Backbone interact. energy: -0.081 local terms energy: -68.512008 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -112.517112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.517112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.517112 (E_RNA) where: Base-Base interactions energy: -46.265 where: short stacking energy: -33.379 Base-Backbone interact. energy: -0.681 local terms energy: -65.571251 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -93.535855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.535855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.535855 (E_RNA) where: Base-Base interactions energy: -25.550 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.020 local terms energy: -67.965603 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -86.604704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.604704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.604704 (E_RNA) where: Base-Base interactions energy: -32.685 where: short stacking energy: -17.258 Base-Backbone interact. energy: -0.158 local terms energy: -53.761296 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: 3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -81.863710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.863710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.863710 (E_RNA) where: Base-Base interactions energy: -20.643 where: short stacking energy: -19.731 Base-Backbone interact. energy: -0.144 local terms energy: -61.076157 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -82.824481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.824481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.824481 (E_RNA) where: Base-Base interactions energy: -23.797 where: short stacking energy: -21.821 Base-Backbone interact. energy: 0.409 local terms energy: -59.435778 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -222.333070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.333070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.333070 (E_RNA) where: Base-Base interactions energy: -133.443 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.489 local terms energy: -88.401272 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -218.533906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.533906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.533906 (E_RNA) where: Base-Base interactions energy: -134.001 where: short stacking energy: -63.811 Base-Backbone interact. energy: -0.234 local terms energy: -84.298753 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -20.588 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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -197.880040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.880040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.880040 (E_RNA) where: Base-Base interactions energy: -129.587 where: short stacking energy: -63.719 Base-Backbone interact. energy: 0.956 local terms energy: -69.248727 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -105.829360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.829360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.829360 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.266 local terms energy: -65.135483 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -116.072633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.072633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.072633 (E_RNA) where: Base-Base interactions energy: -45.471 where: short stacking energy: -34.334 Base-Backbone interact. energy: -0.798 local terms energy: -69.803272 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -125.919086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.919086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.919086 (E_RNA) where: Base-Base interactions energy: -55.425 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.511 local terms energy: -69.982211 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -100.900432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.900432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.900432 (E_RNA) where: Base-Base interactions energy: -44.107 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.178 local terms energy: -56.615686 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -106.697956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.697956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697956 (E_RNA) where: Base-Base interactions energy: -50.921 where: short stacking energy: -26.878 Base-Backbone interact. energy: 0.322 local terms energy: -56.098567 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -87.796966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.796966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.796966 (E_RNA) where: Base-Base interactions energy: -27.389 where: short stacking energy: -25.504 Base-Backbone interact. energy: -0.117 local terms energy: -60.290934 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -82.683151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.683151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.683151 (E_RNA) where: Base-Base interactions energy: -25.998 where: short stacking energy: -23.263 Base-Backbone interact. energy: -0.091 local terms energy: -56.593692 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 4.482 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -219.125508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.125508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.125508 (E_RNA) where: Base-Base interactions energy: -137.962 where: short stacking energy: -60.112 Base-Backbone interact. energy: -1.623 local terms energy: -79.540892 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -14.448 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: 15 Temperature: 0.950000 Total energy: -206.085073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.085073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.085073 (E_RNA) where: Base-Base interactions energy: -127.953 where: short stacking energy: -61.515 Base-Backbone interact. energy: 2.174 local terms energy: -80.305810 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -17.440 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -185.488227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.488227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.488227 (E_RNA) where: Base-Base interactions energy: -98.901 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.113 local terms energy: -86.474965 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -131.588043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.588043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.588043 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -45.521 Base-Backbone interact. energy: 1.391 local terms energy: -69.497565 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -108.277009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.277009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.277009 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -42.481 Base-Backbone interact. energy: -0.099 local terms energy: -64.938626 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -9.058 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -137.508443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.508443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.508443 (E_RNA) where: Base-Base interactions energy: -77.780 where: short stacking energy: -36.722 Base-Backbone interact. energy: -0.256 local terms energy: -59.472663 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -4.276 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: 15 Temperature: 1.200000 Total energy: -103.011351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.011351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.011351 (E_RNA) where: Base-Base interactions energy: -39.616 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.033 local terms energy: -63.362352 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -110.935468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.935468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.935468 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -24.506 Base-Backbone interact. energy: -0.020 local terms energy: -66.226417 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -94.784007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.784007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.784007 (E_RNA) where: Base-Base interactions energy: -52.015 where: short stacking energy: -16.949 Base-Backbone interact. energy: -1.872 local terms energy: -40.897486 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: 1.342 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: 15 Temperature: 1.350000 Total energy: -80.057363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.057363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.057363 (E_RNA) where: Base-Base interactions energy: -30.294 where: short stacking energy: -21.798 Base-Backbone interact. energy: 2.989 local terms energy: -52.752757 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: 3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -220.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.770801 (E_RNA) where: Base-Base interactions energy: -140.051 where: short stacking energy: -59.811 Base-Backbone interact. energy: 0.857 local terms energy: -81.577172 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.309 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -197.251403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.251403 (E_RNA) where: Base-Base interactions energy: -116.915 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.086 local terms energy: -80.249888 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -151.668650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.668650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.668650 (E_RNA) where: Base-Base interactions energy: -80.411 where: short stacking energy: -56.552 Base-Backbone interact. energy: -0.219 local terms energy: -71.039147 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -181.685799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.685799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.685799 (E_RNA) where: Base-Base interactions energy: -88.761 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.089 local terms energy: -92.835392 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -152.953876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.953876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.953876 (E_RNA) where: Base-Base interactions energy: -86.843 where: short stacking energy: -38.643 Base-Backbone interact. energy: -0.840 local terms energy: -65.270855 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -10.223 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -120.607476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.607476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.607476 (E_RNA) where: Base-Base interactions energy: -54.521 where: short stacking energy: -35.988 Base-Backbone interact. energy: -0.662 local terms energy: -65.423888 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -6.578 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -104.057375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.057375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.057375 (E_RNA) where: Base-Base interactions energy: -41.277 where: short stacking energy: -41.277 Base-Backbone interact. energy: -0.157 local terms energy: -62.623187 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -10.050 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -127.396151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.396151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.396151 (E_RNA) where: Base-Base interactions energy: -59.091 where: short stacking energy: -37.590 Base-Backbone interact. energy: -0.100 local terms energy: -68.204505 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -87.827282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.827282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.827282 (E_RNA) where: Base-Base interactions energy: -37.304 where: short stacking energy: -21.814 Base-Backbone interact. energy: -0.157 local terms energy: -50.365880 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -1.131 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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -94.990742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.990742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.990742 (E_RNA) where: Base-Base interactions energy: -45.778 where: short stacking energy: -14.423 Base-Backbone interact. energy: -0.329 local terms energy: -48.883607 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -6.173 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -211.420658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.420658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420658 (E_RNA) where: Base-Base interactions energy: -136.623 where: short stacking energy: -65.349 Base-Backbone interact. energy: 0.201 local terms energy: -74.998590 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -12.537 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -165.486862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.486862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.486862 (E_RNA) where: Base-Base interactions energy: -80.425 where: short stacking energy: -53.818 Base-Backbone interact. energy: -0.153 local terms energy: -84.909091 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -19.935 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -163.646267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.646267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.646267 (E_RNA) where: Base-Base interactions energy: -85.974 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.007 local terms energy: -77.665273 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -185.718066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.718066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.718066 (E_RNA) where: Base-Base interactions energy: -107.404 where: short stacking energy: -54.226 Base-Backbone interact. energy: 1.762 local terms energy: -80.075567 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -151.735855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.735855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.735855 (E_RNA) where: Base-Base interactions energy: -93.333 where: short stacking energy: -41.664 Base-Backbone interact. energy: 0.055 local terms energy: -58.458201 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -151.845879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.845879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.845879 (E_RNA) where: Base-Base interactions energy: -81.176 where: short stacking energy: -39.344 Base-Backbone interact. energy: 0.011 local terms energy: -70.680472 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -14.771 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -94.213873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.213873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.213873 (E_RNA) where: Base-Base interactions energy: -34.773 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.136 local terms energy: -59.304145 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: 0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -94.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.774954 (E_RNA) where: Base-Base interactions energy: -40.457 where: short stacking energy: -27.793 Base-Backbone interact. energy: -0.306 local terms energy: -54.011659 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -2.289 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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -92.401615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.401615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.401615 (E_RNA) where: Base-Base interactions energy: -28.532 where: short stacking energy: -27.632 Base-Backbone interact. energy: -0.075 local terms energy: -63.794688 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -94.390044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.390044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.390044 (E_RNA) where: Base-Base interactions energy: -48.787 where: short stacking energy: -26.383 Base-Backbone interact. energy: 0.074 local terms energy: -45.677340 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -2.444 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: 18 Temperature: 0.900000 Total energy: -207.500422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.500422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.500422 (E_RNA) where: Base-Base interactions energy: -122.600 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.660 local terms energy: -84.240506 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -165.222967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.222967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.222967 (E_RNA) where: Base-Base interactions energy: -78.096 where: short stacking energy: -55.939 Base-Backbone interact. energy: -0.439 local terms energy: -86.688352 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -200.292114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.292114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.292114 (E_RNA) where: Base-Base interactions energy: -112.662 where: short stacking energy: -58.608 Base-Backbone interact. energy: -0.531 local terms energy: -87.098540 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -18.998 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: 18 Temperature: 1.050000 Total energy: -182.180382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.180382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.180382 (E_RNA) where: Base-Base interactions energy: -104.260 where: short stacking energy: -52.284 Base-Backbone interact. energy: -0.101 local terms energy: -77.819658 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.768 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -153.249724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.249724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.249724 (E_RNA) where: Base-Base interactions energy: -85.602 where: short stacking energy: -41.772 Base-Backbone interact. energy: -0.236 local terms energy: -67.412021 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -179.636470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.636470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.636470 (E_RNA) where: Base-Base interactions energy: -114.878 where: short stacking energy: -48.194 Base-Backbone interact. energy: -0.032 local terms energy: -64.726934 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -10.372 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -110.477522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.477522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.477522 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -39.401 Base-Backbone interact. energy: -0.161 local terms energy: -64.556297 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -109.970128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.970128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.970128 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -32.639 Base-Backbone interact. energy: -0.168 local terms energy: -51.369756 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -1.789 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -89.074549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.074549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.074549 (E_RNA) where: Base-Base interactions energy: -33.233 where: short stacking energy: -30.069 Base-Backbone interact. energy: 0.645 local terms energy: -56.486741 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -87.698474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.698474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.698474 (E_RNA) where: Base-Base interactions energy: -28.426 where: short stacking energy: -23.532 Base-Backbone interact. energy: -0.323 local terms energy: -58.949578 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -219.613385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.613385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.613385 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -56.173 Base-Backbone interact. energy: -0.228 local terms energy: -75.778567 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -16.700 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -218.115592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.115592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.115592 (E_RNA) where: Base-Base interactions energy: -129.631 where: short stacking energy: -66.983 Base-Backbone interact. energy: 0.404 local terms energy: -88.888610 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -157.090594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.090594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.090594 (E_RNA) where: Base-Base interactions energy: -85.092 where: short stacking energy: -51.333 Base-Backbone interact. energy: -0.798 local terms energy: -71.200032 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -160.040870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.040870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.040870 (E_RNA) where: Base-Base interactions energy: -88.304 where: short stacking energy: -49.374 Base-Backbone interact. energy: -0.313 local terms energy: -71.424094 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -15.063 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -162.286359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.286359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.286359 (E_RNA) where: Base-Base interactions energy: -94.639 where: short stacking energy: -57.932 Base-Backbone interact. energy: -0.076 local terms energy: -67.571740 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -187.800686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.800686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.800686 (E_RNA) where: Base-Base interactions energy: -114.193 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.074 local terms energy: -73.533691 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -111.748312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.748312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.748312 (E_RNA) where: Base-Base interactions energy: -47.568 where: short stacking energy: -47.568 Base-Backbone interact. energy: -0.234 local terms energy: -63.946204 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -108.314863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.314863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.314863 (E_RNA) where: Base-Base interactions energy: -50.511 where: short stacking energy: -24.855 Base-Backbone interact. energy: -0.177 local terms energy: -57.627570 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -85.648009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.648009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.648009 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -19.313 Base-Backbone interact. energy: -0.658 local terms energy: -42.941024 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: 3.359 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: 19 Temperature: 1.350000 Total energy: -78.573794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.573794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.573794 (E_RNA) where: Base-Base interactions energy: -25.173 where: short stacking energy: -23.738 Base-Backbone interact. energy: -0.111 local terms energy: -53.289261 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -240.633700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.633700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.633700 (E_RNA) where: Base-Base interactions energy: -149.293 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.010 local terms energy: -91.330034 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -18.685 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -207.853203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.853203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.853203 (E_RNA) where: Base-Base interactions energy: -132.488 where: short stacking energy: -45.786 Base-Backbone interact. energy: -0.100 local terms energy: -75.265151 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -152.510585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.510585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.510585 (E_RNA) where: Base-Base interactions energy: -72.837 where: short stacking energy: -51.567 Base-Backbone interact. energy: -0.022 local terms energy: -79.651257 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -159.819343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.819343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.819343 (E_RNA) where: Base-Base interactions energy: -99.581 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.139 local terms energy: -60.098612 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -195.305559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.305559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.305559 (E_RNA) where: Base-Base interactions energy: -123.420 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.021 local terms energy: -71.863991 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -117.611960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611960 (E_RNA) where: Base-Base interactions energy: -61.699 where: short stacking energy: -37.070 Base-Backbone interact. energy: -0.214 local terms energy: -55.698940 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -2.538 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -102.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474638 (E_RNA) where: Base-Base interactions energy: -31.361 where: short stacking energy: -30.972 Base-Backbone interact. energy: -0.058 local terms energy: -71.055307 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -83.893451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.893451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.893451 (E_RNA) where: Base-Base interactions energy: -23.255 where: short stacking energy: -17.476 Base-Backbone interact. energy: -0.413 local terms energy: -60.226221 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -117.925860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.925860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.925860 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -38.498 Base-Backbone interact. energy: -0.001 local terms energy: -69.542702 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -97.332812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.332812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.332812 (E_RNA) where: Base-Base interactions energy: -34.789 where: short stacking energy: -34.789 Base-Backbone interact. energy: 0.340 local terms energy: -62.884661 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -7.832 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -243.153903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.153903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.153903 (E_RNA) where: Base-Base interactions energy: -156.862 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.025 local terms energy: -86.267187 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -218.621422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.621422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.621422 (E_RNA) where: Base-Base interactions energy: -145.157 where: short stacking energy: -61.290 Base-Backbone interact. energy: 0.430 local terms energy: -73.893665 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.597 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -155.703199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.703199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.703199 (E_RNA) where: Base-Base interactions energy: -84.906 where: short stacking energy: -47.919 Base-Backbone interact. energy: -0.328 local terms energy: -70.469308 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -192.212856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.212856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.212856 (E_RNA) where: Base-Base interactions energy: -111.545 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.652 local terms energy: -80.016005 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -15.360 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -154.272357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.272357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.272357 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -43.180 Base-Backbone interact. energy: -0.680 local terms energy: -58.237419 where: bonds (distance) C4'-P energy: -4.423 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -106.152424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.152424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.152424 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -29.785 Base-Backbone interact. energy: 0.215 local terms energy: -68.432149 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -102.326536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.326536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326536 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -37.509 Base-Backbone interact. energy: -1.389 local terms energy: -60.288421 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -92.038237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.038237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.038237 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.157 local terms energy: -39.268803 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -94.121326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.121326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.121326 (E_RNA) where: Base-Base interactions energy: -43.851 where: short stacking energy: -28.078 Base-Backbone interact. energy: 0.052 local terms energy: -50.322268 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -2.889 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -80.942357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.942357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.942357 (E_RNA) where: Base-Base interactions energy: -25.704 where: short stacking energy: -25.704 Base-Backbone interact. energy: -0.399 local terms energy: -54.839011 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -8.608 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -245.961579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.961579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.961579 (E_RNA) where: Base-Base interactions energy: -165.712 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.068 local terms energy: -80.181440 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -211.018617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.018617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.018617 (E_RNA) where: Base-Base interactions energy: -136.236 where: short stacking energy: -47.888 Base-Backbone interact. energy: -0.025 local terms energy: -74.756948 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -11.105 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -193.786202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.786202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.786202 (E_RNA) where: Base-Base interactions energy: -121.840 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.207 local terms energy: -71.738907 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -164.463407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.463407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.463407 (E_RNA) where: Base-Base interactions energy: -99.079 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.484 local terms energy: -64.900652 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -9.277 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: 22 Temperature: 1.100000 Total energy: -152.553409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.553409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.553409 (E_RNA) where: Base-Base interactions energy: -79.879 where: short stacking energy: -37.044 Base-Backbone interact. energy: -1.359 local terms energy: -71.316161 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -101.071982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.071982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.071982 (E_RNA) where: Base-Base interactions energy: -49.112 where: short stacking energy: -36.287 Base-Backbone interact. energy: -0.066 local terms energy: -51.894032 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -0.682 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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -102.897115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.897115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.897115 (E_RNA) where: Base-Base interactions energy: -35.452 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.832 local terms energy: -66.613220 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -93.275862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275862 (E_RNA) where: Base-Base interactions energy: -38.921 where: short stacking energy: -29.898 Base-Backbone interact. energy: 1.477 local terms energy: -55.832323 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -3.760 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -84.546744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.546744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.546744 (E_RNA) where: Base-Base interactions energy: -31.465 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.048 local terms energy: -53.034026 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -0.221 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: 22 Temperature: 1.350000 Total energy: -84.497227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.497227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.497227 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.240 local terms energy: -46.031819 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -241.642612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.642612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.642612 (E_RNA) where: Base-Base interactions energy: -158.245 where: short stacking energy: -72.421 Base-Backbone interact. energy: -0.005 local terms energy: -83.392024 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -199.656627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.656627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.656627 (E_RNA) where: Base-Base interactions energy: -117.857 where: short stacking energy: -56.134 Base-Backbone interact. energy: 0.099 local terms energy: -81.898139 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -207.794954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.794954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.794954 (E_RNA) where: Base-Base interactions energy: -129.180 where: short stacking energy: -60.352 Base-Backbone interact. energy: 0.163 local terms energy: -78.778060 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -13.685 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -202.382285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.382285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382285 (E_RNA) where: Base-Base interactions energy: -124.884 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.001 local terms energy: -77.496864 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -214.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.263156 (E_RNA) where: Base-Base interactions energy: -135.381 where: short stacking energy: -62.292 Base-Backbone interact. energy: 0.639 local terms energy: -79.521060 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -105.473694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.473694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.473694 (E_RNA) where: Base-Base interactions energy: -40.473 where: short stacking energy: -24.461 Base-Backbone interact. energy: -0.247 local terms energy: -64.753723 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -11.400 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -101.988044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.988044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.988044 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.444 local terms energy: -57.206199 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -1.338 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -128.228545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.228545 (E_RNA) where: Base-Base interactions energy: -58.806 where: short stacking energy: -25.112 Base-Backbone interact. energy: -0.248 local terms energy: -69.174924 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -8.034 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -83.446591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.446591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.446591 (E_RNA) where: Base-Base interactions energy: -26.323 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.115 local terms energy: -57.008596 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: 0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -81.827664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.827664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.827664 (E_RNA) where: Base-Base interactions energy: -29.382 where: short stacking energy: -25.472 Base-Backbone interact. energy: -0.238 local terms energy: -52.207214 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -2.633 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -240.476089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.476089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.476089 (E_RNA) where: Base-Base interactions energy: -157.397 where: short stacking energy: -73.918 Base-Backbone interact. energy: -0.029 local terms energy: -83.050107 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -212.533079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.533079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.533079 (E_RNA) where: Base-Base interactions energy: -130.039 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.003 local terms energy: -82.491029 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -212.847693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.847693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.847693 (E_RNA) where: Base-Base interactions energy: -131.581 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.061 local terms energy: -81.206018 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -21.891 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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -156.524257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.524257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.524257 (E_RNA) where: Base-Base interactions energy: -89.725 where: short stacking energy: -44.137 Base-Backbone interact. energy: -1.277 local terms energy: -65.521984 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -10.050 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -211.093766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.093766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.093766 (E_RNA) where: Base-Base interactions energy: -136.903 where: short stacking energy: -62.470 Base-Backbone interact. energy: 0.388 local terms energy: -74.578927 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -115.054130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.054130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.054130 (E_RNA) where: Base-Base interactions energy: -57.490 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.276 local terms energy: -57.287530 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -101.435284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.435284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.435284 (E_RNA) where: Base-Base interactions energy: -39.405 where: short stacking energy: -39.075 Base-Backbone interact. energy: 0.135 local terms energy: -62.165447 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -5.152 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -118.289005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.289005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.289005 (E_RNA) where: Base-Base interactions energy: -52.423 where: short stacking energy: -43.459 Base-Backbone interact. energy: 0.224 local terms energy: -66.090220 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -90.949965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.949965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.949965 (E_RNA) where: Base-Base interactions energy: -26.762 where: short stacking energy: -21.157 Base-Backbone interact. energy: -0.106 local terms energy: -64.082040 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -1.802 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -72.397830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.397830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.397830 (E_RNA) where: Base-Base interactions energy: -31.488 where: short stacking energy: -25.676 Base-Backbone interact. energy: -0.273 local terms energy: -40.637060 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -6.019 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -249.632966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.632966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.632966 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -72.702 Base-Backbone interact. energy: -0.002 local terms energy: -89.827608 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -223.150674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.150674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.150674 (E_RNA) where: Base-Base interactions energy: -144.703 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.287 local terms energy: -78.160188 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -203.752045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.752045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.752045 (E_RNA) where: Base-Base interactions energy: -121.255 where: short stacking energy: -66.131 Base-Backbone interact. energy: -0.049 local terms energy: -82.448366 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -216.973433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.973433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.973433 (E_RNA) where: Base-Base interactions energy: -130.903 where: short stacking energy: -56.704 Base-Backbone interact. energy: -0.074 local terms energy: -85.996437 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -161.843743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.843743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.843743 (E_RNA) where: Base-Base interactions energy: -96.769 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.118 local terms energy: -64.956619 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -11.355 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: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -101.966732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.966732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.966732 (E_RNA) where: Base-Base interactions energy: -39.833 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.391 local terms energy: -61.742653 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -14.766 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -93.569652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.569652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.569652 (E_RNA) where: Base-Base interactions energy: -35.005 where: short stacking energy: -30.835 Base-Backbone interact. energy: -0.309 local terms energy: -58.255905 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -95.150563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.150563 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -26.226 Base-Backbone interact. energy: -0.705 local terms energy: -57.773102 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -87.947849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.947849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.947849 (E_RNA) where: Base-Base interactions energy: -31.578 where: short stacking energy: -31.578 Base-Backbone interact. energy: 0.015 local terms energy: -56.385011 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -6.912 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: 25 Temperature: 1.350000 Total energy: -78.897608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.897608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.897608 (E_RNA) where: Base-Base interactions energy: -25.723 where: short stacking energy: -22.115 Base-Backbone interact. energy: -0.153 local terms energy: -53.021566 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -261.106827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.106827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.106827 (E_RNA) where: Base-Base interactions energy: -171.768 where: short stacking energy: -73.338 Base-Backbone interact. energy: -0.112 local terms energy: -89.226302 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -230.383059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.383059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.383059 (E_RNA) where: Base-Base interactions energy: -145.756 where: short stacking energy: -63.326 Base-Backbone interact. energy: 0.206 local terms energy: -84.833807 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -14.646 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: 26 Temperature: 1.000000 Total energy: -240.831351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.831351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831351 (E_RNA) where: Base-Base interactions energy: -160.121 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.038 local terms energy: -80.672295 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -202.865637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.865637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.865637 (E_RNA) where: Base-Base interactions energy: -114.306 where: short stacking energy: -60.584 Base-Backbone interact. energy: -0.042 local terms energy: -88.517376 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -180.235512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.235512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.235512 (E_RNA) where: Base-Base interactions energy: -109.553 where: short stacking energy: -40.612 Base-Backbone interact. energy: -0.559 local terms energy: -70.123685 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -6.717 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: 26 Temperature: 1.150000 Total energy: -102.017316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.017316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.017316 (E_RNA) where: Base-Base interactions energy: -42.722 where: short stacking energy: -41.718 Base-Backbone interact. energy: 0.539 local terms energy: -59.834243 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -104.325244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.325244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.325244 (E_RNA) where: Base-Base interactions energy: -47.195 where: short stacking energy: -25.047 Base-Backbone interact. energy: -0.405 local terms energy: -56.724799 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -10.728 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -100.760063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.760063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.760063 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.054 local terms energy: -52.664870 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -6.569 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -84.174091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.174091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.174091 (E_RNA) where: Base-Base interactions energy: -25.410 where: short stacking energy: -13.442 Base-Backbone interact. energy: -0.518 local terms energy: -58.245300 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -78.359330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.359330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.359330 (E_RNA) where: Base-Base interactions energy: -24.724 where: short stacking energy: -20.087 Base-Backbone interact. energy: 0.682 local terms energy: -54.316904 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: 4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -260.127039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.127039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.127039 (E_RNA) where: Base-Base interactions energy: -170.558 where: short stacking energy: -70.302 Base-Backbone interact. energy: -0.260 local terms energy: -89.309469 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -21.219 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -246.308579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.308579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.308579 (E_RNA) where: Base-Base interactions energy: -167.690 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.298 local terms energy: -78.320250 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -220.780288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.780288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.780288 (E_RNA) where: Base-Base interactions energy: -145.591 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.742 local terms energy: -74.447840 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -184.449921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.449921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.449921 (E_RNA) where: Base-Base interactions energy: -116.293 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.261 local terms energy: -67.896400 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -189.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.911472 (E_RNA) where: Base-Base interactions energy: -121.206 where: short stacking energy: -47.654 Base-Backbone interact. energy: -0.637 local terms energy: -68.068946 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -100.258498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.258498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.258498 (E_RNA) where: Base-Base interactions energy: -36.516 where: short stacking energy: -36.516 Base-Backbone interact. energy: -0.733 local terms energy: -63.009478 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -100.963504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.963504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.963504 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -40.432 Base-Backbone interact. energy: 1.418 local terms energy: -61.191292 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -106.120607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.120607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.120607 (E_RNA) where: Base-Base interactions energy: -45.492 where: short stacking energy: -45.200 Base-Backbone interact. energy: -0.040 local terms energy: -60.587978 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -85.943788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.943788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.943788 (E_RNA) where: Base-Base interactions energy: -24.312 where: short stacking energy: -15.141 Base-Backbone interact. energy: -0.363 local terms energy: -61.268983 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -12.106 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: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -76.889233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.889233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.889233 (E_RNA) where: Base-Base interactions energy: -27.585 where: short stacking energy: -26.453 Base-Backbone interact. energy: 0.247 local terms energy: -49.551556 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -11.844 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: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -256.578897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.578897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.578897 (E_RNA) where: Base-Base interactions energy: -165.941 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.008 local terms energy: -90.630107 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -23.617 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -242.158899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.158899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158899 (E_RNA) where: Base-Base interactions energy: -152.552 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.001 local terms energy: -89.606215 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -23.640 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -211.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929235 (E_RNA) where: Base-Base interactions energy: -132.430 where: short stacking energy: -62.899 Base-Backbone interact. energy: -0.001 local terms energy: -79.497290 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -18.214 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -213.413143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.413143 (E_RNA) where: Base-Base interactions energy: -141.608 where: short stacking energy: -54.525 Base-Backbone interact. energy: -0.327 local terms energy: -71.477375 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -194.755550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.755550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.755550 (E_RNA) where: Base-Base interactions energy: -116.878 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.177 local terms energy: -77.700908 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.580 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -107.251288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.251288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.251288 (E_RNA) where: Base-Base interactions energy: -51.620 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.138 local terms energy: -55.493587 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -100.283051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.283051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.283051 (E_RNA) where: Base-Base interactions energy: -50.403 where: short stacking energy: -28.393 Base-Backbone interact. energy: 0.232 local terms energy: -50.111519 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -86.335194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.335194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.335194 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -37.374 Base-Backbone interact. energy: -0.175 local terms energy: -48.629515 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -7.662 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -88.743816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.743816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.743816 (E_RNA) where: Base-Base interactions energy: -38.047 where: short stacking energy: -26.647 Base-Backbone interact. energy: 1.934 local terms energy: -52.630776 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -2.990 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -79.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.632280 (E_RNA) where: Base-Base interactions energy: -32.581 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.022 local terms energy: -47.029542 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -251.247185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.247185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.247185 (E_RNA) where: Base-Base interactions energy: -158.159 where: short stacking energy: -69.968 Base-Backbone interact. energy: -0.031 local terms energy: -93.057067 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.033 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: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -255.164910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.164910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.164910 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -74.383 Base-Backbone interact. energy: 0.785 local terms energy: -96.549455 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -21.033 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -211.474132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474132 (E_RNA) where: Base-Base interactions energy: -128.199 where: short stacking energy: -57.698 Base-Backbone interact. energy: -1.063 local terms energy: -82.212636 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -238.068480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.068480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.068480 (E_RNA) where: Base-Base interactions energy: -169.590 where: short stacking energy: -61.913 Base-Backbone interact. energy: -0.181 local terms energy: -68.296777 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -14.936 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -194.229475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.229475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.229475 (E_RNA) where: Base-Base interactions energy: -119.068 where: short stacking energy: -52.854 Base-Backbone interact. energy: -0.762 local terms energy: -74.399588 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -117.409657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.409657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.409657 (E_RNA) where: Base-Base interactions energy: -58.412 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.832 local terms energy: -58.165740 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -90.055444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.055444 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -26.081 Base-Backbone interact. energy: 1.127 local terms energy: -52.864783 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -93.786335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.786335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.786335 (E_RNA) where: Base-Base interactions energy: -25.310 where: short stacking energy: -25.310 Base-Backbone interact. energy: -0.226 local terms energy: -68.250270 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -87.110132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.110132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.110132 (E_RNA) where: Base-Base interactions energy: -32.600 where: short stacking energy: -21.775 Base-Backbone interact. energy: -0.438 local terms energy: -54.071260 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -86.766511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.766511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.766511 (E_RNA) where: Base-Base interactions energy: -31.629 where: short stacking energy: -22.678 Base-Backbone interact. energy: -0.791 local terms energy: -54.346624 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -258.279442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.279442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.279442 (E_RNA) where: Base-Base interactions energy: -169.370 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.023 local terms energy: -88.886234 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -242.529527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.529527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.529527 (E_RNA) where: Base-Base interactions energy: -153.304 where: short stacking energy: -76.302 Base-Backbone interact. energy: -0.078 local terms energy: -89.147530 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -221.050154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.050154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.050154 (E_RNA) where: Base-Base interactions energy: -147.959 where: short stacking energy: -66.928 Base-Backbone interact. energy: -0.143 local terms energy: -72.948230 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -13.224 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -174.194941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.194941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.194941 (E_RNA) where: Base-Base interactions energy: -100.001 where: short stacking energy: -47.294 Base-Backbone interact. energy: -0.141 local terms energy: -74.053629 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -170.988645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.988645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.988645 (E_RNA) where: Base-Base interactions energy: -104.696 where: short stacking energy: -50.055 Base-Backbone interact. energy: -0.958 local terms energy: -65.333777 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -11.844 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -108.952196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.952196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.952196 (E_RNA) where: Base-Base interactions energy: -43.269 where: short stacking energy: -41.029 Base-Backbone interact. energy: -1.339 local terms energy: -64.344769 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -7.978 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -96.023617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.023617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023617 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.117 local terms energy: -58.255710 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -8.353 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -92.740015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.740015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.740015 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.090 local terms energy: -55.658065 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -89.446817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.446817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.446817 (E_RNA) where: Base-Base interactions energy: -34.400 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.065 local terms energy: -54.982088 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -76.315992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.315992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.315992 (E_RNA) where: Base-Base interactions energy: -28.953 where: short stacking energy: -24.328 Base-Backbone interact. energy: -0.190 local terms energy: -47.173050 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -1.047 tors. eta vs tors. theta energy: 6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -257.993969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.993969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.993969 (E_RNA) where: Base-Base interactions energy: -167.625 where: short stacking energy: -76.128 Base-Backbone interact. energy: -0.006 local terms energy: -90.362717 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.275 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -235.342237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342237 (E_RNA) where: Base-Base interactions energy: -153.334 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.030 local terms energy: -81.978337 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -249.786223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.786223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.786223 (E_RNA) where: Base-Base interactions energy: -156.228 where: short stacking energy: -78.273 Base-Backbone interact. energy: -0.021 local terms energy: -93.537583 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -192.723916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.723916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.723916 (E_RNA) where: Base-Base interactions energy: -117.736 where: short stacking energy: -56.544 Base-Backbone interact. energy: 0.055 local terms energy: -75.042735 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -156.621988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.621988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.621988 (E_RNA) where: Base-Base interactions energy: -94.374 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.069 local terms energy: -62.179213 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -114.721451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.721451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.721451 (E_RNA) where: Base-Base interactions energy: -56.369 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.095 local terms energy: -58.257369 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -94.275971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.275971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275971 (E_RNA) where: Base-Base interactions energy: -30.274 where: short stacking energy: -25.949 Base-Backbone interact. energy: 0.100 local terms energy: -64.101774 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -105.009490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.009490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.009490 (E_RNA) where: Base-Base interactions energy: -42.056 where: short stacking energy: -33.754 Base-Backbone interact. energy: 1.245 local terms energy: -64.199242 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -93.307095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.307095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.307095 (E_RNA) where: Base-Base interactions energy: -28.768 where: short stacking energy: -28.177 Base-Backbone interact. energy: -0.136 local terms energy: -64.402972 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -80.917809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.917809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.917809 (E_RNA) where: Base-Base interactions energy: -39.226 where: short stacking energy: -28.744 Base-Backbone interact. energy: -0.228 local terms energy: -41.463660 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: 1.840 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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -256.628743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.628743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.628743 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.017 local terms energy: -95.900152 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -25.986 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -223.273033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.273033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.273033 (E_RNA) where: Base-Base interactions energy: -137.561 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.273 local terms energy: -85.439062 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -260.386001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.386001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.386001 (E_RNA) where: Base-Base interactions energy: -169.742 where: short stacking energy: -85.243 Base-Backbone interact. energy: -0.016 local terms energy: -90.628034 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -171.062119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.062119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.062119 (E_RNA) where: Base-Base interactions energy: -101.654 where: short stacking energy: -55.880 Base-Backbone interact. energy: -0.294 local terms energy: -69.114480 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -7.251 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -164.199348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.199348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.199348 (E_RNA) where: Base-Base interactions energy: -102.063 where: short stacking energy: -47.487 Base-Backbone interact. energy: -0.304 local terms energy: -61.832722 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -10.174 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -103.731346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.731346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.731346 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.146 local terms energy: -66.174680 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -94.493771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.493771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.493771 (E_RNA) where: Base-Base interactions energy: -41.054 where: short stacking energy: -27.922 Base-Backbone interact. energy: -0.564 local terms energy: -52.875682 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: 0.852 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -95.900093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.900093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.900093 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -25.248 Base-Backbone interact. energy: -0.028 local terms energy: -61.709500 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -89.817945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.817945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.817945 (E_RNA) where: Base-Base interactions energy: -31.051 where: short stacking energy: -26.813 Base-Backbone interact. energy: 0.046 local terms energy: -58.813048 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -74.925735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.925735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.925735 (E_RNA) where: Base-Base interactions energy: -28.596 where: short stacking energy: -22.305 Base-Backbone interact. energy: -0.452 local terms energy: -45.878396 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: 0.711 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: 33 Temperature: 0.900000 Total energy: -261.351548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.351548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.351548 (E_RNA) where: Base-Base interactions energy: -164.620 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.010 local terms energy: -96.722067 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -24.914 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -249.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.108754 (E_RNA) where: Base-Base interactions energy: -164.995 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.021 local terms energy: -84.093035 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -8.374 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -236.872611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.872611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.872611 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.110 local terms energy: -81.022133 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -19.343 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -183.432667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.432667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.432667 (E_RNA) where: Base-Base interactions energy: -103.886 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.279 local terms energy: -79.267587 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -159.961086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.961086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.961086 (E_RNA) where: Base-Base interactions energy: -94.202 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.092 local terms energy: -65.666785 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -12.517 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -98.717059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.717059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.717059 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -26.616 Base-Backbone interact. energy: -0.062 local terms energy: -63.089278 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -2.673 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -97.197998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.197998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197998 (E_RNA) where: Base-Base interactions energy: -38.166 where: short stacking energy: -33.345 Base-Backbone interact. energy: 1.031 local terms energy: -60.063137 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -11.335 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -101.432653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.432653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.432653 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -32.435 Base-Backbone interact. energy: 0.617 local terms energy: -53.304866 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -90.593410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.593410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.593410 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.113 local terms energy: -55.098892 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -3.510 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: 33 Temperature: 1.350000 Total energy: -84.546683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.546683 (E_RNA) where: Base-Base interactions energy: -40.930 where: short stacking energy: -25.777 Base-Backbone interact. energy: 0.448 local terms energy: -44.064477 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -260.182437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.182437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.182437 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.297 local terms energy: -92.331026 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -250.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.464574 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -75.934 Base-Backbone interact. energy: 0.165 local terms energy: -89.307630 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -22.427 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -227.281558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.281558 (E_RNA) where: Base-Base interactions energy: -138.274 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.149 local terms energy: -88.858052 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.915 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: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -189.334470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.334470 (E_RNA) where: Base-Base interactions energy: -118.428 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.547 local terms energy: -70.359816 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -174.848688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.848688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.848688 (E_RNA) where: Base-Base interactions energy: -108.060 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.248 local terms energy: -66.540368 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -14.009 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -104.338501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.338501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.338501 (E_RNA) where: Base-Base interactions energy: -47.868 where: short stacking energy: -25.852 Base-Backbone interact. energy: 0.691 local terms energy: -57.162075 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -100.103165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.103165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.103165 (E_RNA) where: Base-Base interactions energy: -34.993 where: short stacking energy: -34.993 Base-Backbone interact. energy: -0.220 local terms energy: -64.890482 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -86.935974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.935974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.935974 (E_RNA) where: Base-Base interactions energy: -21.464 where: short stacking energy: -12.806 Base-Backbone interact. energy: -0.071 local terms energy: -65.400755 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -82.447695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.447695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.447695 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -33.797 Base-Backbone interact. energy: 3.879 local terms energy: -52.530200 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -3.816 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -87.967821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.967821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.967821 (E_RNA) where: Base-Base interactions energy: -26.279 where: short stacking energy: -18.604 Base-Backbone interact. energy: -0.061 local terms energy: -61.627877 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -251.977977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.977977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.977977 (E_RNA) where: Base-Base interactions energy: -160.670 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.658 local terms energy: -90.649243 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -251.764964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.764964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.764964 (E_RNA) where: Base-Base interactions energy: -159.959 where: short stacking energy: -68.936 Base-Backbone interact. energy: -0.145 local terms energy: -91.660303 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -12.625 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -233.667947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.667947 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -63.307 Base-Backbone interact. energy: -0.172 local terms energy: -87.282879 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -195.802126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.802126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.802126 (E_RNA) where: Base-Base interactions energy: -122.392 where: short stacking energy: -64.169 Base-Backbone interact. energy: -0.098 local terms energy: -73.311626 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -187.658174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.658174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.658174 (E_RNA) where: Base-Base interactions energy: -114.994 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.424 local terms energy: -72.239870 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -99.229037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.229037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.229037 (E_RNA) where: Base-Base interactions energy: -41.549 where: short stacking energy: -33.719 Base-Backbone interact. energy: 0.342 local terms energy: -58.022066 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -1.069 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -126.839039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.839039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.839039 (E_RNA) where: Base-Base interactions energy: -56.149 where: short stacking energy: -35.730 Base-Backbone interact. energy: -0.923 local terms energy: -69.766645 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -93.632229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.632229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.632229 (E_RNA) where: Base-Base interactions energy: -35.046 where: short stacking energy: -25.191 Base-Backbone interact. energy: -0.058 local terms energy: -58.528071 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -0.576 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: 35 Temperature: 1.300000 Total energy: -82.854881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.854881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.854881 (E_RNA) where: Base-Base interactions energy: -24.538 where: short stacking energy: -22.031 Base-Backbone interact. energy: -0.240 local terms energy: -58.076529 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -12.961 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -79.881093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.881093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.881093 (E_RNA) where: Base-Base interactions energy: -22.632 where: short stacking energy: -11.210 Base-Backbone interact. energy: -1.095 local terms energy: -56.154804 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -11.552 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -245.862587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.862587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.862587 (E_RNA) where: Base-Base interactions energy: -162.967 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.006 local terms energy: -82.889483 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -22.542 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -248.409372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.409372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.409372 (E_RNA) where: Base-Base interactions energy: -158.731 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.151 local terms energy: -89.526674 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -230.629116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.629116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.629116 (E_RNA) where: Base-Base interactions energy: -148.969 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.117 local terms energy: -81.543569 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -198.976837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.976837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.976837 (E_RNA) where: Base-Base interactions energy: -120.501 where: short stacking energy: -54.977 Base-Backbone interact. energy: -0.041 local terms energy: -78.434736 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -10.034 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -171.758522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.758522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.758522 (E_RNA) where: Base-Base interactions energy: -102.190 where: short stacking energy: -53.690 Base-Backbone interact. energy: 0.660 local terms energy: -70.228623 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -97.772921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.772921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.772921 (E_RNA) where: Base-Base interactions energy: -41.154 where: short stacking energy: -32.629 Base-Backbone interact. energy: 0.344 local terms energy: -56.963112 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -0.457 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -108.024890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.024890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.024890 (E_RNA) where: Base-Base interactions energy: -48.111 where: short stacking energy: -23.954 Base-Backbone interact. energy: -0.203 local terms energy: -59.711176 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -91.658810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.658810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.658810 (E_RNA) where: Base-Base interactions energy: -30.763 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.590 local terms energy: -60.306631 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -86.947007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.947007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.947007 (E_RNA) where: Base-Base interactions energy: -37.247 where: short stacking energy: -33.837 Base-Backbone interact. energy: 1.621 local terms energy: -51.320972 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -88.359020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.359020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.359020 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -33.652 Base-Backbone interact. energy: 1.203 local terms energy: -51.530004 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -258.070576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.070576 (E_RNA) where: Base-Base interactions energy: -173.621 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.064 local terms energy: -84.385890 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -8.586 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -235.469309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.469309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.469309 (E_RNA) where: Base-Base interactions energy: -146.631 where: short stacking energy: -70.347 Base-Backbone interact. energy: -1.352 local terms energy: -87.485790 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -9.258 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -254.949347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.949347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.949347 (E_RNA) where: Base-Base interactions energy: -159.454 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.016 local terms energy: -95.480091 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -15.157 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -188.059476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.059476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.059476 (E_RNA) where: Base-Base interactions energy: -112.430 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.377 local terms energy: -75.252080 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -181.632808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.632808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.632808 (E_RNA) where: Base-Base interactions energy: -109.402 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.083 local terms energy: -72.147566 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -118.286093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.286093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.286093 (E_RNA) where: Base-Base interactions energy: -46.774 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.442 local terms energy: -71.070045 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -7.990 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -108.452266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.452266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.452266 (E_RNA) where: Base-Base interactions energy: -47.567 where: short stacking energy: -27.609 Base-Backbone interact. energy: 0.681 local terms energy: -61.565568 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -107.572420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.572420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.572420 (E_RNA) where: Base-Base interactions energy: -51.580 where: short stacking energy: -36.180 Base-Backbone interact. energy: 0.066 local terms energy: -56.058514 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -6.304 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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -85.231123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.231123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.231123 (E_RNA) where: Base-Base interactions energy: -33.178 where: short stacking energy: -27.420 Base-Backbone interact. energy: -0.775 local terms energy: -51.278198 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -79.236571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.236571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.236571 (E_RNA) where: Base-Base interactions energy: -30.920 where: short stacking energy: -19.621 Base-Backbone interact. energy: -0.138 local terms energy: -48.179324 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -250.983812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.983812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.983812 (E_RNA) where: Base-Base interactions energy: -164.367 where: short stacking energy: -75.918 Base-Backbone interact. energy: -0.004 local terms energy: -86.612365 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -238.013558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.013558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.013558 (E_RNA) where: Base-Base interactions energy: -151.568 where: short stacking energy: -74.544 Base-Backbone interact. energy: -0.185 local terms energy: -86.260603 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -231.499369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.499369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.499369 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.008 local terms energy: -78.250517 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -21.910 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -211.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.440240 (E_RNA) where: Base-Base interactions energy: -122.598 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.015 local terms energy: -88.827634 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -187.618932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.618932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.618932 (E_RNA) where: Base-Base interactions energy: -110.971 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.009 local terms energy: -76.638961 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -143.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.959767 (E_RNA) where: Base-Base interactions energy: -81.446 where: short stacking energy: -31.503 Base-Backbone interact. energy: -0.457 local terms energy: -62.056243 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -99.659533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.659533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.659533 (E_RNA) where: Base-Base interactions energy: -53.792 where: short stacking energy: -33.716 Base-Backbone interact. energy: -1.348 local terms energy: -44.519351 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: 3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -88.299370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.299370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.299370 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -18.403 Base-Backbone interact. energy: -0.220 local terms energy: -59.496816 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -3.001 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -85.092100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.092100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.092100 (E_RNA) where: Base-Base interactions energy: -36.042 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.632 local terms energy: -48.417436 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -5.840 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -93.710554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.710554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.710554 (E_RNA) where: Base-Base interactions energy: -38.056 where: short stacking energy: -23.567 Base-Backbone interact. energy: -0.262 local terms energy: -55.392614 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -4.295 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: 39 Temperature: 0.900000 Total energy: -245.657595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.657595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.657595 (E_RNA) where: Base-Base interactions energy: -162.329 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.014 local terms energy: -83.315341 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -18.457 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -237.012692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.012692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.012692 (E_RNA) where: Base-Base interactions energy: -150.844 where: short stacking energy: -68.128 Base-Backbone interact. energy: 0.883 local terms energy: -87.051667 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -247.399615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.399615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.399615 (E_RNA) where: Base-Base interactions energy: -163.946 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.009 local terms energy: -83.444532 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -11.276 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -186.101523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.101523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.101523 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.008 local terms energy: -77.017468 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -9.680 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: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -198.298541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.298541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.298541 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.021 local terms energy: -81.071039 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -103.553927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.553927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.553927 (E_RNA) where: Base-Base interactions energy: -47.784 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.063 local terms energy: -55.706184 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -6.729 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -11.986 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -125.187223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.187223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.187223 (E_RNA) where: Base-Base interactions energy: -65.014 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.123 local terms energy: -60.050019 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -86.565397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.565397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.565397 (E_RNA) where: Base-Base interactions energy: -31.503 where: short stacking energy: -29.756 Base-Backbone interact. energy: -0.220 local terms energy: -54.842840 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -90.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.741103 (E_RNA) where: Base-Base interactions energy: -37.014 where: short stacking energy: -25.362 Base-Backbone interact. energy: -0.402 local terms energy: -53.325791 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -7.374 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -84.849614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.849614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.849614 (E_RNA) where: Base-Base interactions energy: -22.703 where: short stacking energy: -21.273 Base-Backbone interact. energy: -0.263 local terms energy: -61.883648 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -246.009572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.009572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.009572 (E_RNA) where: Base-Base interactions energy: -162.149 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.199 local terms energy: -83.661448 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -242.847780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.847780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.847780 (E_RNA) where: Base-Base interactions energy: -156.402 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.803 local terms energy: -85.643256 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -241.865619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.865619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.865619 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -68.220 Base-Backbone interact. energy: -0.210 local terms energy: -84.794607 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -192.264701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.264701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.264701 (E_RNA) where: Base-Base interactions energy: -111.027 where: short stacking energy: -52.110 Base-Backbone interact. energy: -0.014 local terms energy: -81.222984 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -174.623165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.623165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.623165 (E_RNA) where: Base-Base interactions energy: -100.555 where: short stacking energy: -53.284 Base-Backbone interact. energy: -0.080 local terms energy: -73.988732 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -126.263001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.263001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.263001 (E_RNA) where: Base-Base interactions energy: -56.694 where: short stacking energy: -38.336 Base-Backbone interact. energy: -0.109 local terms energy: -69.460175 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -8.226 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -104.855572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855572 (E_RNA) where: Base-Base interactions energy: -36.448 where: short stacking energy: -22.280 Base-Backbone interact. energy: -0.083 local terms energy: -68.324835 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -97.430065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.430065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.430065 (E_RNA) where: Base-Base interactions energy: -47.318 where: short stacking energy: -26.717 Base-Backbone interact. energy: -0.098 local terms energy: -50.014048 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -6.164 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -85.865671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.865671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.865671 (E_RNA) where: Base-Base interactions energy: -31.633 where: short stacking energy: -27.016 Base-Backbone interact. energy: -0.186 local terms energy: -54.046067 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -79.116717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.116717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.116717 (E_RNA) where: Base-Base interactions energy: -27.715 where: short stacking energy: -19.192 Base-Backbone interact. energy: -0.230 local terms energy: -51.172279 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -1.180 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: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -251.487129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.487129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.487129 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -68.278 Base-Backbone interact. energy: -0.126 local terms energy: -89.165254 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -238.314145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.314145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.314145 (E_RNA) where: Base-Base interactions energy: -146.173 where: short stacking energy: -73.802 Base-Backbone interact. energy: -1.341 local terms energy: -90.800394 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -10.822 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -235.028161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.028161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.028161 (E_RNA) where: Base-Base interactions energy: -152.451 where: short stacking energy: -70.787 Base-Backbone interact. energy: -0.003 local terms energy: -82.574113 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.773 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -201.426694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.426694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.426694 (E_RNA) where: Base-Base interactions energy: -119.777 where: short stacking energy: -61.706 Base-Backbone interact. energy: -0.811 local terms energy: -80.838366 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -169.970692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.970692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.970692 (E_RNA) where: Base-Base interactions energy: -97.904 where: short stacking energy: -48.460 Base-Backbone interact. energy: -0.107 local terms energy: -71.959677 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -10.039 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: 41 Temperature: 1.150000 Total energy: -103.449547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.449547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.449547 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.099 local terms energy: -69.641107 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -100.657584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.657584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.657584 (E_RNA) where: Base-Base interactions energy: -48.147 where: short stacking energy: -17.922 Base-Backbone interact. energy: -0.493 local terms energy: -52.017715 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -12.922 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -95.735006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.735006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.735006 (E_RNA) where: Base-Base interactions energy: -27.858 where: short stacking energy: -22.618 Base-Backbone interact. energy: -0.282 local terms energy: -67.594347 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -79.308030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.308030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.308030 (E_RNA) where: Base-Base interactions energy: -29.228 where: short stacking energy: -25.754 Base-Backbone interact. energy: -0.863 local terms energy: -49.217373 where: bonds (distance) C4'-P energy: -5.614 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -77.374900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.374900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.374900 (E_RNA) where: Base-Base interactions energy: -31.238 where: short stacking energy: -22.930 Base-Backbone interact. energy: -0.600 local terms energy: -45.537066 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -249.401005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.401005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.401005 (E_RNA) where: Base-Base interactions energy: -161.803 where: short stacking energy: -73.750 Base-Backbone interact. energy: -0.079 local terms energy: -87.519060 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -13.600 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: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -240.347800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.347800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.347800 (E_RNA) where: Base-Base interactions energy: -148.208 where: short stacking energy: -67.927 Base-Backbone interact. energy: -0.114 local terms energy: -92.026256 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -233.252889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.252889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.252889 (E_RNA) where: Base-Base interactions energy: -146.066 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.468 local terms energy: -86.718761 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -23.901 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: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -196.326037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.326037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.326037 (E_RNA) where: Base-Base interactions energy: -115.595 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.755 local terms energy: -79.975431 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -12.107 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -160.803591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.803591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.803591 (E_RNA) where: Base-Base interactions energy: -96.742 where: short stacking energy: -42.678 Base-Backbone interact. energy: 0.020 local terms energy: -64.080981 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -8.534 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: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -103.522387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.522387 (E_RNA) where: Base-Base interactions energy: -43.209 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.218 local terms energy: -60.095544 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -97.542901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.542901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.542901 (E_RNA) where: Base-Base interactions energy: -34.913 where: short stacking energy: -33.953 Base-Backbone interact. energy: 0.033 local terms energy: -62.662596 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -92.041568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.041568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.041568 (E_RNA) where: Base-Base interactions energy: -27.291 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.592 local terms energy: -64.158946 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -81.124786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.124786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.124786 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -22.697 Base-Backbone interact. energy: -0.564 local terms energy: -48.769205 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -1.352 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -79.591492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.591492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.591492 (E_RNA) where: Base-Base interactions energy: -33.368 where: short stacking energy: -23.656 Base-Backbone interact. energy: -0.149 local terms energy: -46.074405 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: 0.086 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -231.732348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.732348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.732348 (E_RNA) where: Base-Base interactions energy: -148.422 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.208 local terms energy: -83.102249 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -6.060 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -243.049775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.049775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.049775 (E_RNA) where: Base-Base interactions energy: -152.786 where: short stacking energy: -74.636 Base-Backbone interact. energy: -0.110 local terms energy: -90.153255 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.559 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -229.687560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.687560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.687560 (E_RNA) where: Base-Base interactions energy: -141.854 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.041 local terms energy: -87.793032 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -184.859693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.859693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.859693 (E_RNA) where: Base-Base interactions energy: -119.935 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.115 local terms energy: -64.810423 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -176.394296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.394296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.394296 (E_RNA) where: Base-Base interactions energy: -101.112 where: short stacking energy: -48.785 Base-Backbone interact. energy: -0.992 local terms energy: -74.291059 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -105.850417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850417 (E_RNA) where: Base-Base interactions energy: -46.836 where: short stacking energy: -33.870 Base-Backbone interact. energy: -0.400 local terms energy: -58.614709 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -89.370008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.370008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.370008 (E_RNA) where: Base-Base interactions energy: -32.922 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.155 local terms energy: -56.293065 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -6.795 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -96.828091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.828091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.828091 (E_RNA) where: Base-Base interactions energy: -36.456 where: short stacking energy: -36.456 Base-Backbone interact. energy: 0.957 local terms energy: -61.328580 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -7.947 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -92.463713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.463713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.463713 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -21.364 Base-Backbone interact. energy: -0.180 local terms energy: -48.651821 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: 6.648 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -101.335380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.335380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.335380 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -11.440 Base-Backbone interact. energy: -0.290 local terms energy: -55.171252 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -0.297 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -249.501259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.501259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.501259 (E_RNA) where: Base-Base interactions energy: -154.789 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.042 local terms energy: -94.670246 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -225.404546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.404546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.404546 (E_RNA) where: Base-Base interactions energy: -139.442 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.151 local terms energy: -85.811467 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -229.769180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.769180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.769180 (E_RNA) where: Base-Base interactions energy: -138.416 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.017 local terms energy: -91.336337 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -166.258282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.258282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.258282 (E_RNA) where: Base-Base interactions energy: -91.720 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.201 local terms energy: -74.337450 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -182.073620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.073620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.073620 (E_RNA) where: Base-Base interactions energy: -106.247 where: short stacking energy: -56.331 Base-Backbone interact. energy: -0.108 local terms energy: -75.718024 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -108.031458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.031458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.031458 (E_RNA) where: Base-Base interactions energy: -47.550 where: short stacking energy: -36.573 Base-Backbone interact. energy: -0.038 local terms energy: -60.443144 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -112.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.366936 (E_RNA) where: Base-Base interactions energy: -48.001 where: short stacking energy: -39.274 Base-Backbone interact. energy: -0.222 local terms energy: -64.143713 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -90.665391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.665391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.665391 (E_RNA) where: Base-Base interactions energy: -33.220 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.667 local terms energy: -56.778319 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -0.380 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -94.690307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.690307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.690307 (E_RNA) where: Base-Base interactions energy: -38.547 where: short stacking energy: -35.967 Base-Backbone interact. energy: 1.250 local terms energy: -57.393399 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -87.464444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.464444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.464444 (E_RNA) where: Base-Base interactions energy: -22.887 where: short stacking energy: -16.790 Base-Backbone interact. energy: 0.135 local terms energy: -64.713058 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -258.653610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.653610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653610 (E_RNA) where: Base-Base interactions energy: -167.054 where: short stacking energy: -82.521 Base-Backbone interact. energy: -0.032 local terms energy: -91.567700 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -205.881137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.881137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.881137 (E_RNA) where: Base-Base interactions energy: -127.445 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.319 local terms energy: -78.116516 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.263 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -224.202616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202616 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -68.968 Base-Backbone interact. energy: 0.468 local terms energy: -88.812729 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.696 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: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -197.590505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.590505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.590505 (E_RNA) where: Base-Base interactions energy: -115.281 where: short stacking energy: -52.508 Base-Backbone interact. energy: -0.628 local terms energy: -81.682093 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -167.916198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.916198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.916198 (E_RNA) where: Base-Base interactions energy: -92.685 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.007 local terms energy: -75.224158 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -13.339 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -114.503826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.503826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.503826 (E_RNA) where: Base-Base interactions energy: -49.554 where: short stacking energy: -48.312 Base-Backbone interact. energy: 0.427 local terms energy: -65.377271 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -86.953174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.953174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.953174 (E_RNA) where: Base-Base interactions energy: -24.490 where: short stacking energy: -18.139 Base-Backbone interact. energy: -0.139 local terms energy: -62.323497 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.038 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -95.711334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.711334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.711334 (E_RNA) where: Base-Base interactions energy: -23.352 where: short stacking energy: -20.440 Base-Backbone interact. energy: -0.167 local terms energy: -72.191865 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -89.888556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.888556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.888556 (E_RNA) where: Base-Base interactions energy: -38.658 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.081 local terms energy: -51.149427 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -78.125803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.125803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.125803 (E_RNA) where: Base-Base interactions energy: -20.859 where: short stacking energy: -19.984 Base-Backbone interact. energy: -0.480 local terms energy: -56.787048 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -255.455523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.455523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.455523 (E_RNA) where: Base-Base interactions energy: -167.566 where: short stacking energy: -79.229 Base-Backbone interact. energy: -0.007 local terms energy: -87.883040 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -228.628176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.628176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628176 (E_RNA) where: Base-Base interactions energy: -143.063 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.031 local terms energy: -85.534283 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -228.432195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.432195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.432195 (E_RNA) where: Base-Base interactions energy: -144.783 where: short stacking energy: -59.628 Base-Backbone interact. energy: 0.196 local terms energy: -83.845141 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -206.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.506895 (E_RNA) where: Base-Base interactions energy: -120.696 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.108 local terms energy: -85.703355 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -18.353 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -112.965624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.965624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.965624 (E_RNA) where: Base-Base interactions energy: -42.481 where: short stacking energy: -43.081 Base-Backbone interact. energy: -0.122 local terms energy: -70.362578 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -9.827 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -169.581462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.581462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.581462 (E_RNA) where: Base-Base interactions energy: -105.472 where: short stacking energy: -45.786 Base-Backbone interact. energy: 0.676 local terms energy: -64.784848 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -97.675021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.675021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.675021 (E_RNA) where: Base-Base interactions energy: -29.901 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.143 local terms energy: -67.630915 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -96.858193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.858193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.858193 (E_RNA) where: Base-Base interactions energy: -34.844 where: short stacking energy: -32.570 Base-Backbone interact. energy: -0.062 local terms energy: -61.952020 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -86.509075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.509075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.509075 (E_RNA) where: Base-Base interactions energy: -34.991 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.026 local terms energy: -51.492670 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -89.523640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.523640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.523640 (E_RNA) where: Base-Base interactions energy: -27.401 where: short stacking energy: -14.661 Base-Backbone interact. energy: -0.826 local terms energy: -61.296537 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -1.206 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -252.643462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.643462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.643462 (E_RNA) where: Base-Base interactions energy: -156.745 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.004 local terms energy: -95.894707 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -240.154063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.154063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.154063 (E_RNA) where: Base-Base interactions energy: -159.204 where: short stacking energy: -71.932 Base-Backbone interact. energy: -0.002 local terms energy: -80.947520 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -228.223748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.223748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.223748 (E_RNA) where: Base-Base interactions energy: -145.622 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.026 local terms energy: -82.575809 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -191.497059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.497059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.497059 (E_RNA) where: Base-Base interactions energy: -115.488 where: short stacking energy: -58.776 Base-Backbone interact. energy: -0.475 local terms energy: -75.533662 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -113.161859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.161859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.161859 (E_RNA) where: Base-Base interactions energy: -44.241 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.056 local terms energy: -68.864844 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -176.988277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.988277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.988277 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -51.606 Base-Backbone interact. energy: -0.050 local terms energy: -61.853623 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -95.150643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.150643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.150643 (E_RNA) where: Base-Base interactions energy: -30.205 where: short stacking energy: -28.189 Base-Backbone interact. energy: 0.103 local terms energy: -65.048088 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -97.052052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.052052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.052052 (E_RNA) where: Base-Base interactions energy: -39.122 where: short stacking energy: -33.282 Base-Backbone interact. energy: -1.628 local terms energy: -56.301575 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: 1.006 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -80.616338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.616338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.616338 (E_RNA) where: Base-Base interactions energy: -30.628 where: short stacking energy: -26.941 Base-Backbone interact. energy: 0.498 local terms energy: -50.486589 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -83.803943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.803943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.803943 (E_RNA) where: Base-Base interactions energy: -28.189 where: short stacking energy: -26.121 Base-Backbone interact. energy: -0.192 local terms energy: -55.423139 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -10.313 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -255.442910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.442910 (E_RNA) where: Base-Base interactions energy: -163.999 where: short stacking energy: -75.141 Base-Backbone interact. energy: -0.201 local terms energy: -91.242826 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -247.729559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.729559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.729559 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -73.903 Base-Backbone interact. energy: -0.086 local terms energy: -88.393787 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -235.519461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.519461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.519461 (E_RNA) where: Base-Base interactions energy: -154.112 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.130 local terms energy: -81.277721 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -201.132539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.132539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.132539 (E_RNA) where: Base-Base interactions energy: -123.356 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.066 local terms energy: -77.710301 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -161.185250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.185250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.185250 (E_RNA) where: Base-Base interactions energy: -97.927 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.392 local terms energy: -62.865848 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.817 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -97.920057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.920057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.920057 (E_RNA) where: Base-Base interactions energy: -39.683 where: short stacking energy: -34.945 Base-Backbone interact. energy: 1.522 local terms energy: -59.758901 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -3.709 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: 48 Temperature: 1.200000 Total energy: -99.585707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.585707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.585707 (E_RNA) where: Base-Base interactions energy: -38.519 where: short stacking energy: -36.502 Base-Backbone interact. energy: 2.630 local terms energy: -63.696698 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -113.883270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.883270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.883270 (E_RNA) where: Base-Base interactions energy: -58.680 where: short stacking energy: -29.911 Base-Backbone interact. energy: 1.794 local terms energy: -56.996962 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -4.073 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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -97.878633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.878633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.878633 (E_RNA) where: Base-Base interactions energy: -44.737 where: short stacking energy: -43.960 Base-Backbone interact. energy: -0.005 local terms energy: -53.136106 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -5.042 flat angles P-C4'-P energy: -11.761 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -85.066517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.066517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.066517 (E_RNA) where: Base-Base interactions energy: -21.371 where: short stacking energy: -21.371 Base-Backbone interact. energy: -0.267 local terms energy: -63.428272 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -260.298955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298955 (E_RNA) where: Base-Base interactions energy: -171.894 where: short stacking energy: -78.781 Base-Backbone interact. energy: 0.731 local terms energy: -89.135616 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -249.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.253439 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.099 local terms energy: -88.884704 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -220.037234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.037234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.037234 (E_RNA) where: Base-Base interactions energy: -141.754 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.214 local terms energy: -78.069065 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -154.859089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.859089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.859089 (E_RNA) where: Base-Base interactions energy: -82.002 where: short stacking energy: -48.178 Base-Backbone interact. energy: -1.040 local terms energy: -71.817692 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -9.219 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: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -180.489952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.489952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.489952 (E_RNA) where: Base-Base interactions energy: -110.136 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.055 local terms energy: -70.298786 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -102.569931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.569931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569931 (E_RNA) where: Base-Base interactions energy: -35.386 where: short stacking energy: -34.287 Base-Backbone interact. energy: -0.280 local terms energy: -66.903930 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -7.943 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -95.312133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.312133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.312133 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -25.321 Base-Backbone interact. energy: -0.058 local terms energy: -62.203511 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.702 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -98.901918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.901918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.901918 (E_RNA) where: Base-Base interactions energy: -36.718 where: short stacking energy: -27.789 Base-Backbone interact. energy: -0.621 local terms energy: -61.563227 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -101.205263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.205263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.205263 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -26.854 Base-Backbone interact. energy: 0.149 local terms energy: -59.104746 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.778 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -83.950377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.950377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.950377 (E_RNA) where: Base-Base interactions energy: -23.462 where: short stacking energy: -23.462 Base-Backbone interact. energy: -0.041 local terms energy: -60.447526 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: 3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -263.738628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.738628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.738628 (E_RNA) where: Base-Base interactions energy: -169.434 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.028 local terms energy: -94.276545 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -24.446 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -249.850018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.850018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.850018 (E_RNA) where: Base-Base interactions energy: -153.545 where: short stacking energy: -74.860 Base-Backbone interact. energy: 0.885 local terms energy: -97.189939 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -13.996 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -231.571829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.571829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.571829 (E_RNA) where: Base-Base interactions energy: -145.413 where: short stacking energy: -66.067 Base-Backbone interact. energy: -0.368 local terms energy: -85.790508 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -205.536971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.536971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536971 (E_RNA) where: Base-Base interactions energy: -119.804 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.175 local terms energy: -85.557868 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.609 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: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -179.008814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.008814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.008814 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -40.342 Base-Backbone interact. energy: -0.410 local terms energy: -60.877938 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -111.336001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.336001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.336001 (E_RNA) where: Base-Base interactions energy: -49.068 where: short stacking energy: -49.068 Base-Backbone interact. energy: -0.037 local terms energy: -62.230772 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -3.709 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -93.814152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.814152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.814152 (E_RNA) where: Base-Base interactions energy: -44.796 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.782 local terms energy: -48.235521 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 2.691 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: 50 Temperature: 1.250000 Total energy: -80.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.652868 (E_RNA) where: Base-Base interactions energy: -26.741 where: short stacking energy: -18.447 Base-Backbone interact. energy: -0.600 local terms energy: -53.312474 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: 3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -90.545794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.545794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.545794 (E_RNA) where: Base-Base interactions energy: -24.929 where: short stacking energy: -24.929 Base-Backbone interact. energy: -0.200 local terms energy: -65.416388 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.290 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: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -84.083371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.083371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.083371 (E_RNA) where: Base-Base interactions energy: -37.165 where: short stacking energy: -15.651 Base-Backbone interact. energy: -0.976 local terms energy: -45.942929 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: 9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -253.581077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.581077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.581077 (E_RNA) where: Base-Base interactions energy: -157.781 where: short stacking energy: -81.588 Base-Backbone interact. energy: 0.070 local terms energy: -95.869773 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -247.201502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.201502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.201502 (E_RNA) where: Base-Base interactions energy: -161.334 where: short stacking energy: -73.944 Base-Backbone interact. energy: -0.425 local terms energy: -85.443106 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.269 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -218.984091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.984091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984091 (E_RNA) where: Base-Base interactions energy: -135.266 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.268 local terms energy: -83.450008 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -22.168 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -212.041599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.041599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.041599 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -44.823 Base-Backbone interact. energy: -1.390 local terms energy: -74.774056 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -178.067422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.067422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.067422 (E_RNA) where: Base-Base interactions energy: -103.979 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.347 local terms energy: -73.741965 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -12.419 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -111.138999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.138999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.138999 (E_RNA) where: Base-Base interactions energy: -59.337 where: short stacking energy: -35.957 Base-Backbone interact. energy: -0.279 local terms energy: -51.523595 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -101.641896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.641896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.641896 (E_RNA) where: Base-Base interactions energy: -43.041 where: short stacking energy: -33.281 Base-Backbone interact. energy: -0.266 local terms energy: -58.334566 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -5.353 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -95.113254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.113254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.113254 (E_RNA) where: Base-Base interactions energy: -38.419 where: short stacking energy: -37.222 Base-Backbone interact. energy: -0.228 local terms energy: -56.466006 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -5.113 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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -88.105150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.105150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.105150 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.530 local terms energy: -55.472960 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -86.636971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.636971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.636971 (E_RNA) where: Base-Base interactions energy: -37.784 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.057 local terms energy: -48.795272 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -7.449 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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -261.968554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.968554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.968554 (E_RNA) where: Base-Base interactions energy: -166.691 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.293 local terms energy: -94.985362 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -246.999090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.999090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.999090 (E_RNA) where: Base-Base interactions energy: -154.302 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.001 local terms energy: -92.696763 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -224.889694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.889694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.889694 (E_RNA) where: Base-Base interactions energy: -145.024 where: short stacking energy: -55.080 Base-Backbone interact. energy: -0.306 local terms energy: -79.559446 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -211.970192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.970192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.970192 (E_RNA) where: Base-Base interactions energy: -133.511 where: short stacking energy: -74.746 Base-Backbone interact. energy: 0.217 local terms energy: -78.675725 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -175.216681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.216681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.216681 (E_RNA) where: Base-Base interactions energy: -89.393 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.515 local terms energy: -85.308419 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -107.303282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.303282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.303282 (E_RNA) where: Base-Base interactions energy: -40.610 where: short stacking energy: -36.130 Base-Backbone interact. energy: -0.323 local terms energy: -66.370204 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -92.633794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.633794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.633794 (E_RNA) where: Base-Base interactions energy: -25.168 where: short stacking energy: -23.795 Base-Backbone interact. energy: 0.033 local terms energy: -67.498989 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -90.235252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.235252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.235252 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.343 local terms energy: -59.071409 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -0.457 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -88.735837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.735837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.735837 (E_RNA) where: Base-Base interactions energy: -31.956 where: short stacking energy: -30.897 Base-Backbone interact. energy: -0.935 local terms energy: -55.844870 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -79.226724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.226724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.226724 (E_RNA) where: Base-Base interactions energy: -23.167 where: short stacking energy: -18.439 Base-Backbone interact. energy: -1.503 local terms energy: -54.556069 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -0.961 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: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -248.402808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.402808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.402808 (E_RNA) where: Base-Base interactions energy: -166.226 where: short stacking energy: -81.489 Base-Backbone interact. energy: 0.266 local terms energy: -82.442340 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -249.345705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.345705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.345705 (E_RNA) where: Base-Base interactions energy: -158.212 where: short stacking energy: -80.402 Base-Backbone interact. energy: -0.072 local terms energy: -91.061626 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.415 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -233.514801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.514801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.514801 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -69.073 Base-Backbone interact. energy: 0.295 local terms energy: -84.072123 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -18.182 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -206.875320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.875320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.875320 (E_RNA) where: Base-Base interactions energy: -127.038 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.328 local terms energy: -79.509219 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -13.346 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -187.310994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.310994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.310994 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.120 local terms energy: -69.173485 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -113.526470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.526470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.526470 (E_RNA) where: Base-Base interactions energy: -60.430 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.705 local terms energy: -52.391236 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: 2.019 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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -91.598348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.598348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.598348 (E_RNA) where: Base-Base interactions energy: -31.053 where: short stacking energy: -32.491 Base-Backbone interact. energy: -0.208 local terms energy: -60.337156 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -100.488827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.488827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488827 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -29.924 Base-Backbone interact. energy: -0.284 local terms energy: -70.280762 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -93.109508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.109508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.109508 (E_RNA) where: Base-Base interactions energy: -49.158 where: short stacking energy: -24.110 Base-Backbone interact. energy: 0.151 local terms energy: -44.102993 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: 4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -81.844372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.844372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.844372 (E_RNA) where: Base-Base interactions energy: -26.042 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.139 local terms energy: -55.663568 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -256.057477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.057477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.057477 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.084 local terms energy: -86.001693 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.159 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -247.219588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219588 (E_RNA) where: Base-Base interactions energy: -157.245 where: short stacking energy: -75.113 Base-Backbone interact. energy: -0.186 local terms energy: -89.788366 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -18.634 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -236.487032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.487032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.487032 (E_RNA) where: Base-Base interactions energy: -150.246 where: short stacking energy: -66.769 Base-Backbone interact. energy: -0.126 local terms energy: -86.114907 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.321 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -199.400714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.400714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.400714 (E_RNA) where: Base-Base interactions energy: -122.997 where: short stacking energy: -51.686 Base-Backbone interact. energy: -0.294 local terms energy: -76.110005 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -178.009202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.009202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.009202 (E_RNA) where: Base-Base interactions energy: -104.590 where: short stacking energy: -50.043 Base-Backbone interact. energy: 1.265 local terms energy: -74.684012 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -10.799 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -113.239390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.239390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.239390 (E_RNA) where: Base-Base interactions energy: -46.069 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.049 local terms energy: -67.120669 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -98.892664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.892664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.892664 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -36.605 Base-Backbone interact. energy: -0.342 local terms energy: -61.745759 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -94.716116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.716116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.716116 (E_RNA) where: Base-Base interactions energy: -35.983 where: short stacking energy: -32.743 Base-Backbone interact. energy: 0.436 local terms energy: -59.169342 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -0.477 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -97.329254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.329254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.329254 (E_RNA) where: Base-Base interactions energy: -30.479 where: short stacking energy: -30.479 Base-Backbone interact. energy: -0.034 local terms energy: -66.815779 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -92.964751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.964751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.964751 (E_RNA) where: Base-Base interactions energy: -25.623 where: short stacking energy: -24.945 Base-Backbone interact. energy: -0.137 local terms energy: -67.205518 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -14.183 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -257.032913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.032913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.032913 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -77.053 Base-Backbone interact. energy: 0.539 local terms energy: -87.023700 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -8.540 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -240.483772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.483772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.483772 (E_RNA) where: Base-Base interactions energy: -155.132 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.011 local terms energy: -85.340300 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -229.971148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.971148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.971148 (E_RNA) where: Base-Base interactions energy: -149.372 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.003 local terms energy: -80.596056 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -218.630018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.630018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.630018 (E_RNA) where: Base-Base interactions energy: -131.288 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.428 local terms energy: -86.914102 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -180.225800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.225800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.225800 (E_RNA) where: Base-Base interactions energy: -105.953 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.051 local terms energy: -74.221906 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -136.135404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.135404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.135404 (E_RNA) where: Base-Base interactions energy: -74.216 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.574 local terms energy: -61.345632 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -114.747539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.747539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.747539 (E_RNA) where: Base-Base interactions energy: -58.596 where: short stacking energy: -26.512 Base-Backbone interact. energy: 0.096 local terms energy: -56.247223 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -12.590 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -88.773058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.773058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.773058 (E_RNA) where: Base-Base interactions energy: -22.458 where: short stacking energy: -22.280 Base-Backbone interact. energy: -0.200 local terms energy: -66.115137 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -93.775525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.775525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775525 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.075 local terms energy: -64.766443 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -85.677253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.677253 (E_RNA) where: Base-Base interactions energy: -39.423 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.120 local terms energy: -46.134172 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -253.812507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.812507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.812507 (E_RNA) where: Base-Base interactions energy: -164.539 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.035 local terms energy: -89.238787 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -248.587744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.587744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.587744 (E_RNA) where: Base-Base interactions energy: -161.010 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.149 local terms energy: -87.428956 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -24.093 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -234.342552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.342552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342552 (E_RNA) where: Base-Base interactions energy: -146.672 where: short stacking energy: -69.590 Base-Backbone interact. energy: -0.108 local terms energy: -87.562915 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -210.601480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.601480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.601480 (E_RNA) where: Base-Base interactions energy: -125.761 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.123 local terms energy: -84.716907 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -156.266648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.266648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.266648 (E_RNA) where: Base-Base interactions energy: -84.129 where: short stacking energy: -39.630 Base-Backbone interact. energy: -0.030 local terms energy: -72.108108 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -143.609120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.609120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.609120 (E_RNA) where: Base-Base interactions energy: -73.404 where: short stacking energy: -34.418 Base-Backbone interact. energy: -0.123 local terms energy: -70.082182 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -97.950190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.950190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.950190 (E_RNA) where: Base-Base interactions energy: -46.398 where: short stacking energy: -23.373 Base-Backbone interact. energy: 0.576 local terms energy: -52.128758 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: 2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -93.454901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.454901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.454901 (E_RNA) where: Base-Base interactions energy: -36.858 where: short stacking energy: -35.795 Base-Backbone interact. energy: -0.283 local terms energy: -56.313538 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -85.863191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.863191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.863191 (E_RNA) where: Base-Base interactions energy: -30.099 where: short stacking energy: -23.527 Base-Backbone interact. energy: -0.244 local terms energy: -55.520139 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -75.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.518365 (E_RNA) where: Base-Base interactions energy: -20.789 where: short stacking energy: -14.165 Base-Backbone interact. energy: -0.023 local terms energy: -54.705915 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: 3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -253.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.932825 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.602 local terms energy: -91.555986 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -245.968636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.968636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.968636 (E_RNA) where: Base-Base interactions energy: -154.866 where: short stacking energy: -78.473 Base-Backbone interact. energy: -0.002 local terms energy: -91.101073 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.992 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -239.535005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.535005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.535005 (E_RNA) where: Base-Base interactions energy: -152.844 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.099 local terms energy: -86.591795 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -203.012088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.012088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.012088 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -61.911 Base-Backbone interact. energy: -0.026 local terms energy: -84.907107 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -211.170295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.170295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.170295 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.202 local terms energy: -72.967013 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -141.267780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.267780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.267780 (E_RNA) where: Base-Base interactions energy: -77.696 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.216 local terms energy: -63.356171 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -95.826119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.826119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.826119 (E_RNA) where: Base-Base interactions energy: -37.529 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.017 local terms energy: -58.280209 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -92.984269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.984269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.984269 (E_RNA) where: Base-Base interactions energy: -33.043 where: short stacking energy: -28.469 Base-Backbone interact. energy: -0.369 local terms energy: -59.571968 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -95.651834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.651834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.651834 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -31.464 Base-Backbone interact. energy: -0.015 local terms energy: -60.688205 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -92.230306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.230306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.230306 (E_RNA) where: Base-Base interactions energy: -41.242 where: short stacking energy: -43.842 Base-Backbone interact. energy: -0.091 local terms energy: -50.896762 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -2.757 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -257.095926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.095926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095926 (E_RNA) where: Base-Base interactions energy: -161.935 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.006 local terms energy: -95.155424 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -249.111067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.111067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.111067 (E_RNA) where: Base-Base interactions energy: -164.830 where: short stacking energy: -83.448 Base-Backbone interact. energy: 3.459 local terms energy: -87.740071 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -248.498518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.498518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.498518 (E_RNA) where: Base-Base interactions energy: -159.329 where: short stacking energy: -77.346 Base-Backbone interact. energy: -0.003 local terms energy: -89.166645 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -203.006005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.006005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006005 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.434 local terms energy: -79.797739 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -15.722 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -175.894821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.894821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.894821 (E_RNA) where: Base-Base interactions energy: -108.940 where: short stacking energy: -56.510 Base-Backbone interact. energy: -0.045 local terms energy: -66.909245 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -9.665 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -140.945577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.945577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.945577 (E_RNA) where: Base-Base interactions energy: -72.021 where: short stacking energy: -38.949 Base-Backbone interact. energy: 0.254 local terms energy: -69.178919 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -99.651524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.651524 (E_RNA) where: Base-Base interactions energy: -39.718 where: short stacking energy: -24.386 Base-Backbone interact. energy: -0.730 local terms energy: -59.203391 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -98.174083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.174083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.174083 (E_RNA) where: Base-Base interactions energy: -41.739 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.186 local terms energy: -56.249509 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -98.357221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.357221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.357221 (E_RNA) where: Base-Base interactions energy: -41.475 where: short stacking energy: -23.024 Base-Backbone interact. energy: 0.429 local terms energy: -57.311924 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -83.164947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.164947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.164947 (E_RNA) where: Base-Base interactions energy: -37.242 where: short stacking energy: -30.513 Base-Backbone interact. energy: 0.693 local terms energy: -46.616228 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -10.507 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -9.716 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -260.127782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.127782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.127782 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.095 local terms energy: -90.284238 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -260.924486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.924486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.924486 (E_RNA) where: Base-Base interactions energy: -173.749 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.007 local terms energy: -87.168152 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -14.274 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -248.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.179521 (E_RNA) where: Base-Base interactions energy: -162.416 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.001 local terms energy: -85.762913 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -166.629913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.629913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.629913 (E_RNA) where: Base-Base interactions energy: -96.501 where: short stacking energy: -48.434 Base-Backbone interact. energy: -1.700 local terms energy: -68.429280 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -164.269863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.269863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.269863 (E_RNA) where: Base-Base interactions energy: -103.648 where: short stacking energy: -47.634 Base-Backbone interact. energy: -0.131 local terms energy: -60.490970 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -6.391 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -95.679098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.679098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.679098 (E_RNA) where: Base-Base interactions energy: -30.832 where: short stacking energy: -27.509 Base-Backbone interact. energy: -0.227 local terms energy: -64.619857 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -1.275 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -118.276512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.276512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.276512 (E_RNA) where: Base-Base interactions energy: -60.184 where: short stacking energy: -31.269 Base-Backbone interact. energy: 1.890 local terms energy: -59.982667 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -88.469092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.469092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.469092 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -20.098 Base-Backbone interact. energy: 0.180 local terms energy: -63.434099 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -94.918979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.918979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.918979 (E_RNA) where: Base-Base interactions energy: -43.009 where: short stacking energy: -20.458 Base-Backbone interact. energy: -0.419 local terms energy: -51.490927 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -3.001 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -87.173735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.173735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.173735 (E_RNA) where: Base-Base interactions energy: -43.355 where: short stacking energy: -30.775 Base-Backbone interact. energy: 1.657 local terms energy: -45.474837 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -8.986 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -256.006907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.006907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.006907 (E_RNA) where: Base-Base interactions energy: -162.572 where: short stacking energy: -68.254 Base-Backbone interact. energy: -1.081 local terms energy: -92.353641 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -246.554136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.554136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.554136 (E_RNA) where: Base-Base interactions energy: -163.879 where: short stacking energy: -80.704 Base-Backbone interact. energy: 0.687 local terms energy: -83.362452 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -244.167115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.167115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.167115 (E_RNA) where: Base-Base interactions energy: -166.308 where: short stacking energy: -78.297 Base-Backbone interact. energy: -0.050 local terms energy: -77.808749 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -197.261119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.261119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.261119 (E_RNA) where: Base-Base interactions energy: -118.238 where: short stacking energy: -59.351 Base-Backbone interact. energy: -1.776 local terms energy: -77.247161 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -166.863387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.863387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.863387 (E_RNA) where: Base-Base interactions energy: -97.723 where: short stacking energy: -53.502 Base-Backbone interact. energy: -1.143 local terms energy: -67.997024 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -125.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.067351 (E_RNA) where: Base-Base interactions energy: -62.661 where: short stacking energy: -35.592 Base-Backbone interact. energy: -0.707 local terms energy: -61.699967 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -2.511 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -93.022162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.022162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.022162 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.194 local terms energy: -56.342663 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -84.337337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.337337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.337337 (E_RNA) where: Base-Base interactions energy: -27.353 where: short stacking energy: -20.932 Base-Backbone interact. energy: 1.674 local terms energy: -58.658360 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: 0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -87.924436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.924436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.924436 (E_RNA) where: Base-Base interactions energy: -31.048 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.353 local terms energy: -56.522966 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: 1.183 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -88.258947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.258947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.258947 (E_RNA) where: Base-Base interactions energy: -23.092 where: short stacking energy: -22.239 Base-Backbone interact. energy: -0.207 local terms energy: -64.959429 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -5.671 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -261.220761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.220761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.220761 (E_RNA) where: Base-Base interactions energy: -168.181 where: short stacking energy: -80.350 Base-Backbone interact. energy: -0.006 local terms energy: -93.034130 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -253.860587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.860587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.860587 (E_RNA) where: Base-Base interactions energy: -161.346 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.005 local terms energy: -92.509578 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -245.159973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.159973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.159973 (E_RNA) where: Base-Base interactions energy: -154.825 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.119 local terms energy: -90.215899 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -193.652010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.652010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.652010 (E_RNA) where: Base-Base interactions energy: -116.246 where: short stacking energy: -50.760 Base-Backbone interact. energy: 0.061 local terms energy: -77.467515 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -181.013420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.013420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.013420 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -50.452 Base-Backbone interact. energy: -0.611 local terms energy: -72.491159 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -111.069401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.069401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.069401 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.021 local terms energy: -67.378870 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -10.105 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -105.910569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.910569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.910569 (E_RNA) where: Base-Base interactions energy: -45.454 where: short stacking energy: -26.729 Base-Backbone interact. energy: 0.442 local terms energy: -60.898707 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -100.683806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.683806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.683806 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -23.050 Base-Backbone interact. energy: -0.475 local terms energy: -58.307917 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -91.027818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.027818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.027818 (E_RNA) where: Base-Base interactions energy: -31.277 where: short stacking energy: -29.469 Base-Backbone interact. energy: 0.417 local terms energy: -60.168047 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -88.129381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.129381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.129381 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -30.408 Base-Backbone interact. energy: -0.091 local terms energy: -49.812234 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -256.645498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.645498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.645498 (E_RNA) where: Base-Base interactions energy: -163.220 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.600 local terms energy: -92.826060 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -24.351 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -251.503662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.503662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.503662 (E_RNA) where: Base-Base interactions energy: -165.785 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.013 local terms energy: -85.705897 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -241.850157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.850157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.850157 (E_RNA) where: Base-Base interactions energy: -159.982 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.038 local terms energy: -81.830337 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -21.699 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -195.882082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.882082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.882082 (E_RNA) where: Base-Base interactions energy: -124.972 where: short stacking energy: -61.218 Base-Backbone interact. energy: -0.044 local terms energy: -70.866502 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -183.280386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.280386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.280386 (E_RNA) where: Base-Base interactions energy: -118.717 where: short stacking energy: -47.588 Base-Backbone interact. energy: -1.715 local terms energy: -62.849080 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -96.651353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.651353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.651353 (E_RNA) where: Base-Base interactions energy: -35.466 where: short stacking energy: -33.016 Base-Backbone interact. energy: 1.138 local terms energy: -62.323755 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -91.533873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.533873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.533873 (E_RNA) where: Base-Base interactions energy: -29.764 where: short stacking energy: -27.099 Base-Backbone interact. energy: 0.378 local terms energy: -62.147564 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.657 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -95.600435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.600435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.600435 (E_RNA) where: Base-Base interactions energy: -31.101 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.144 local terms energy: -64.355267 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -98.368765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.368765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.368765 (E_RNA) where: Base-Base interactions energy: -36.842 where: short stacking energy: -28.211 Base-Backbone interact. energy: -0.185 local terms energy: -61.341491 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -5.637 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: 62 Temperature: 1.350000 Total energy: -82.126926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.126926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.126926 (E_RNA) where: Base-Base interactions energy: -25.402 where: short stacking energy: -23.237 Base-Backbone interact. energy: -0.313 local terms energy: -56.411728 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -2.176 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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -252.213770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.213770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.213770 (E_RNA) where: Base-Base interactions energy: -155.999 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.092 local terms energy: -96.122607 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -250.254483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.254483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.254483 (E_RNA) where: Base-Base interactions energy: -153.549 where: short stacking energy: -75.612 Base-Backbone interact. energy: -0.001 local terms energy: -96.704569 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -14.131 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -242.922601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.922601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.922601 (E_RNA) where: Base-Base interactions energy: -155.752 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.111 local terms energy: -87.059481 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.201 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -197.208505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.208505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.208505 (E_RNA) where: Base-Base interactions energy: -121.842 where: short stacking energy: -55.563 Base-Backbone interact. energy: -0.041 local terms energy: -75.325112 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -13.916 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: 63 Temperature: 1.100000 Total energy: -214.021048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.021048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.021048 (E_RNA) where: Base-Base interactions energy: -128.771 where: short stacking energy: -67.586 Base-Backbone interact. energy: -0.008 local terms energy: -85.241472 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -99.043954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.043954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.043954 (E_RNA) where: Base-Base interactions energy: -40.472 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.322 local terms energy: -58.250076 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.553 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -97.103358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.103358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.103358 (E_RNA) where: Base-Base interactions energy: -46.321 where: short stacking energy: -20.229 Base-Backbone interact. energy: 0.513 local terms energy: -51.295272 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -7.621 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -88.818671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.818671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.818671 (E_RNA) where: Base-Base interactions energy: -31.317 where: short stacking energy: -25.690 Base-Backbone interact. energy: -0.091 local terms energy: -57.411380 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -1.002 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: 63 Temperature: 1.300000 Total energy: -88.450342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.450342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.450342 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -36.899 Base-Backbone interact. energy: 2.117 local terms energy: -53.667884 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -5.745 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -80.807781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.807781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.807781 (E_RNA) where: Base-Base interactions energy: -26.862 where: short stacking energy: -24.505 Base-Backbone interact. energy: -0.262 local terms energy: -53.684193 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -263.272939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.272939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.272939 (E_RNA) where: Base-Base interactions energy: -168.210 where: short stacking energy: -73.680 Base-Backbone interact. energy: -0.008 local terms energy: -95.054982 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -248.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.026695 (E_RNA) where: Base-Base interactions energy: -154.360 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.010 local terms energy: -93.656702 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.621 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -249.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.844371 (E_RNA) where: Base-Base interactions energy: -165.594 where: short stacking energy: -74.850 Base-Backbone interact. energy: -0.341 local terms energy: -83.908572 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -9.366 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -200.646766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.646766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.646766 (E_RNA) where: Base-Base interactions energy: -122.260 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.014 local terms energy: -78.373461 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -13.476 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -199.457374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.457374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457374 (E_RNA) where: Base-Base interactions energy: -115.270 where: short stacking energy: -52.268 Base-Backbone interact. energy: -0.727 local terms energy: -83.460676 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -119.882656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.882656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.882656 (E_RNA) where: Base-Base interactions energy: -58.294 where: short stacking energy: -29.038 Base-Backbone interact. energy: -0.660 local terms energy: -60.928621 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -91.611877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.611877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.611877 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.030 local terms energy: -53.593361 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -4.392 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -89.807319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.807319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.807319 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.380 local terms energy: -51.701471 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -92.606019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.606019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.606019 (E_RNA) where: Base-Base interactions energy: -33.388 where: short stacking energy: -20.882 Base-Backbone interact. energy: -0.832 local terms energy: -58.386377 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -85.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.007967 (E_RNA) where: Base-Base interactions energy: -33.645 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.723 local terms energy: -50.640082 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -1.425 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -267.135822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.135822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.135822 (E_RNA) where: Base-Base interactions energy: -176.035 where: short stacking energy: -80.430 Base-Backbone interact. energy: 0.878 local terms energy: -91.978659 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -24.711 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: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -243.304264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.304264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.304264 (E_RNA) where: Base-Base interactions energy: -159.522 where: short stacking energy: -77.856 Base-Backbone interact. energy: -0.024 local terms energy: -83.758344 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.782 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -242.745064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.745064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.745064 (E_RNA) where: Base-Base interactions energy: -150.675 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.065 local terms energy: -92.004970 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -203.559508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.559508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.559508 (E_RNA) where: Base-Base interactions energy: -135.422 where: short stacking energy: -54.360 Base-Backbone interact. energy: -0.306 local terms energy: -67.831414 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -189.732417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.732417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.732417 (E_RNA) where: Base-Base interactions energy: -112.994 where: short stacking energy: -53.659 Base-Backbone interact. energy: -0.008 local terms energy: -76.730099 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -14.845 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -162.276909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.276909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.276909 (E_RNA) where: Base-Base interactions energy: -87.203 where: short stacking energy: -47.659 Base-Backbone interact. energy: 0.402 local terms energy: -75.476548 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -98.785804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.785804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.785804 (E_RNA) where: Base-Base interactions energy: -31.027 where: short stacking energy: -27.047 Base-Backbone interact. energy: -0.188 local terms energy: -67.570829 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -106.206100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.206100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.206100 (E_RNA) where: Base-Base interactions energy: -50.570 where: short stacking energy: -14.818 Base-Backbone interact. energy: -0.218 local terms energy: -55.418346 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -3.215 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.692116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.692116 (E_RNA) where: Base-Base interactions energy: -45.597 where: short stacking energy: -35.648 Base-Backbone interact. energy: -0.313 local terms energy: -66.781725 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -2.953 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -81.162870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.162870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.162870 (E_RNA) where: Base-Base interactions energy: -28.945 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.151 local terms energy: -52.066936 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -242.840980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.840980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.840980 (E_RNA) where: Base-Base interactions energy: -161.512 where: short stacking energy: -71.214 Base-Backbone interact. energy: -0.126 local terms energy: -81.203173 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -18.604 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: 66 Temperature: 0.950000 Total energy: -253.501345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.501345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.501345 (E_RNA) where: Base-Base interactions energy: -166.946 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.002 local terms energy: -86.553092 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -247.662995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.662995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.662995 (E_RNA) where: Base-Base interactions energy: -158.504 where: short stacking energy: -76.167 Base-Backbone interact. energy: -0.301 local terms energy: -88.857871 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -13.810 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -186.574268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.574268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.574268 (E_RNA) where: Base-Base interactions energy: -129.557 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.307 local terms energy: -56.710197 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -8.568 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -8.087 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -193.493688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.493688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.493688 (E_RNA) where: Base-Base interactions energy: -114.936 where: short stacking energy: -51.568 Base-Backbone interact. energy: -0.142 local terms energy: -78.415575 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.536 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -136.038633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.038633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.038633 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.290 local terms energy: -73.890005 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.452 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -88.967738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.967738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.967738 (E_RNA) where: Base-Base interactions energy: -38.003 where: short stacking energy: -23.980 Base-Backbone interact. energy: -0.463 local terms energy: -50.501604 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: 4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -100.319178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.319178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.319178 (E_RNA) where: Base-Base interactions energy: -41.162 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.199 local terms energy: -58.958225 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -5.825 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: 66 Temperature: 1.300000 Total energy: -100.116315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.116315 (E_RNA) where: Base-Base interactions energy: -40.560 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.093 local terms energy: -59.463145 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -96.110578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110578 (E_RNA) where: Base-Base interactions energy: -35.390 where: short stacking energy: -35.390 Base-Backbone interact. energy: 1.202 local terms energy: -61.923083 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -248.357073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.357073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.357073 (E_RNA) where: Base-Base interactions energy: -157.295 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.068 local terms energy: -90.993391 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -21.055 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -255.282807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.282807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.282807 (E_RNA) where: Base-Base interactions energy: -164.525 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.062 local terms energy: -90.695316 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -241.282306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.282306 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -74.389 Base-Backbone interact. energy: -0.063 local terms energy: -83.405751 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -23.593 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -198.510359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.510359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.510359 (E_RNA) where: Base-Base interactions energy: -129.755 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.137 local terms energy: -68.617833 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.241 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -193.289674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.289674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289674 (E_RNA) where: Base-Base interactions energy: -123.174 where: short stacking energy: -60.273 Base-Backbone interact. energy: 1.997 local terms energy: -72.112412 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -104.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.150794 (E_RNA) where: Base-Base interactions energy: -38.543 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.577 local terms energy: -65.030780 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -164.182670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.182670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.182670 (E_RNA) where: Base-Base interactions energy: -83.839 where: short stacking energy: -38.225 Base-Backbone interact. energy: -0.033 local terms energy: -80.310785 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -88.212020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.212020 (E_RNA) where: Base-Base interactions energy: -33.519 where: short stacking energy: -28.333 Base-Backbone interact. energy: -0.226 local terms energy: -54.467057 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -83.886880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.886880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.886880 (E_RNA) where: Base-Base interactions energy: -28.019 where: short stacking energy: -18.899 Base-Backbone interact. energy: -0.242 local terms energy: -55.625529 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -82.582396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.582396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.582396 (E_RNA) where: Base-Base interactions energy: -23.650 where: short stacking energy: -23.650 Base-Backbone interact. energy: -0.006 local terms energy: -58.925913 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -250.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.137420 (E_RNA) where: Base-Base interactions energy: -158.299 where: short stacking energy: -71.070 Base-Backbone interact. energy: -0.077 local terms energy: -91.760828 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -244.183356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.183356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.183356 (E_RNA) where: Base-Base interactions energy: -158.961 where: short stacking energy: -66.013 Base-Backbone interact. energy: -0.268 local terms energy: -84.954176 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -21.604 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -247.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.989968 (E_RNA) where: Base-Base interactions energy: -163.586 where: short stacking energy: -76.022 Base-Backbone interact. energy: -0.064 local terms energy: -84.340621 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -186.399919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.399919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.399919 (E_RNA) where: Base-Base interactions energy: -114.071 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.118 local terms energy: -72.210730 where: bonds (distance) C4'-P energy: -6.571 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -198.185940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185940 (E_RNA) where: Base-Base interactions energy: -124.651 where: short stacking energy: -55.530 Base-Backbone interact. energy: -0.011 local terms energy: -73.523770 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -106.407004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.407004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.407004 (E_RNA) where: Base-Base interactions energy: -35.814 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.210 local terms energy: -70.383201 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -158.096786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.096786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.096786 (E_RNA) where: Base-Base interactions energy: -94.332 where: short stacking energy: -39.577 Base-Backbone interact. energy: 0.058 local terms energy: -63.822245 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -87.507088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.507088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.507088 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.309 local terms energy: -51.950382 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -13.242 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: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -84.203892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.203892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.203892 (E_RNA) where: Base-Base interactions energy: -25.070 where: short stacking energy: -22.061 Base-Backbone interact. energy: -0.166 local terms energy: -58.968521 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: 0.556 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: 68 Temperature: 1.350000 Total energy: -83.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.995989 (E_RNA) where: Base-Base interactions energy: -31.463 where: short stacking energy: -24.162 Base-Backbone interact. energy: -1.054 local terms energy: -51.479052 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -258.217442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.217442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.217442 (E_RNA) where: Base-Base interactions energy: -168.369 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.003 local terms energy: -89.845556 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -252.110793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.110793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.110793 (E_RNA) where: Base-Base interactions energy: -164.320 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.007 local terms energy: -87.783551 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -22.018 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -234.635896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.635896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.635896 (E_RNA) where: Base-Base interactions energy: -153.089 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.034 local terms energy: -81.513001 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -19.054 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: 69 Temperature: 1.050000 Total energy: -192.887335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.887335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.887335 (E_RNA) where: Base-Base interactions energy: -113.995 where: short stacking energy: -58.552 Base-Backbone interact. energy: 0.176 local terms energy: -79.069229 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -184.816521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.816521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.816521 (E_RNA) where: Base-Base interactions energy: -106.413 where: short stacking energy: -54.106 Base-Backbone interact. energy: -0.192 local terms energy: -78.211997 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -143.094102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.094102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.094102 (E_RNA) where: Base-Base interactions energy: -78.996 where: short stacking energy: -39.252 Base-Backbone interact. energy: -0.363 local terms energy: -63.735111 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -7.407 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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -102.448709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.448709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.448709 (E_RNA) where: Base-Base interactions energy: -39.373 where: short stacking energy: -40.506 Base-Backbone interact. energy: -0.126 local terms energy: -62.949893 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -9.195 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -96.248421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.248421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.248421 (E_RNA) where: Base-Base interactions energy: -43.884 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.074 local terms energy: -52.290326 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -0.357 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -85.454428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.454428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.454428 (E_RNA) where: Base-Base interactions energy: -22.362 where: short stacking energy: -22.362 Base-Backbone interact. energy: 0.403 local terms energy: -63.495289 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -84.448026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.448026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.448026 (E_RNA) where: Base-Base interactions energy: -25.889 where: short stacking energy: -25.889 Base-Backbone interact. energy: -0.112 local terms energy: -58.446283 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -11.422 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -259.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.473340 (E_RNA) where: Base-Base interactions energy: -165.159 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.013 local terms energy: -94.300739 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -25.676 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -251.214947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.214947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.214947 (E_RNA) where: Base-Base interactions energy: -163.334 where: short stacking energy: -84.123 Base-Backbone interact. energy: -0.067 local terms energy: -87.813465 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -21.082 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: 70 Temperature: 1.000000 Total energy: -236.273726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.273726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.273726 (E_RNA) where: Base-Base interactions energy: -149.153 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.013 local terms energy: -87.106735 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -21.709 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -192.451027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.451027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.451027 (E_RNA) where: Base-Base interactions energy: -122.458 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.388 local terms energy: -69.605396 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -11.788 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -184.316847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.316847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.316847 (E_RNA) where: Base-Base interactions energy: -109.732 where: short stacking energy: -44.146 Base-Backbone interact. energy: 0.450 local terms energy: -75.034733 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -138.232572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.232572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.232572 (E_RNA) where: Base-Base interactions energy: -71.030 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.142 local terms energy: -67.060438 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -11.888 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -92.258897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.258897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.258897 (E_RNA) where: Base-Base interactions energy: -39.243 where: short stacking energy: -24.911 Base-Backbone interact. energy: -0.827 local terms energy: -52.189714 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -97.756716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.756716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.756716 (E_RNA) where: Base-Base interactions energy: -30.597 where: short stacking energy: -28.071 Base-Backbone interact. energy: -0.022 local terms energy: -67.137507 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -86.952881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.952881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.952881 (E_RNA) where: Base-Base interactions energy: -33.281 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.109 local terms energy: -53.562683 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -5.518 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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -80.643017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.643017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.643017 (E_RNA) where: Base-Base interactions energy: -28.000 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.073 local terms energy: -52.569262 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -1.560 tors. eta vs tors. theta energy: -5.014 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -253.260517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.260517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.260517 (E_RNA) where: Base-Base interactions energy: -157.592 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.074 local terms energy: -95.594537 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -247.622276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.622276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.622276 (E_RNA) where: Base-Base interactions energy: -161.325 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.167 local terms energy: -86.130776 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -22.362 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -239.135558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.135558 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -73.142 Base-Backbone interact. energy: -0.048 local terms energy: -80.520845 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -200.080423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.080423 (E_RNA) where: Base-Base interactions energy: -129.408 where: short stacking energy: -57.608 Base-Backbone interact. energy: -0.061 local terms energy: -70.611224 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -18.961 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -181.398082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.398082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.398082 (E_RNA) where: Base-Base interactions energy: -102.388 where: short stacking energy: -56.701 Base-Backbone interact. energy: -0.226 local terms energy: -78.783857 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.169 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -138.816339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.816339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.816339 (E_RNA) where: Base-Base interactions energy: -79.534 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.087 local terms energy: -59.195656 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -103.712586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.712586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.712586 (E_RNA) where: Base-Base interactions energy: -42.558 where: short stacking energy: -31.161 Base-Backbone interact. energy: -0.826 local terms energy: -60.327621 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -95.083415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.083415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.083415 (E_RNA) where: Base-Base interactions energy: -33.205 where: short stacking energy: -29.716 Base-Backbone interact. energy: -0.134 local terms energy: -61.745175 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -93.614502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.614502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.614502 (E_RNA) where: Base-Base interactions energy: -31.354 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.183 local terms energy: -62.077760 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -99.038491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.038491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.038491 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -20.219 Base-Backbone interact. energy: -0.138 local terms energy: -35.668699 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -8.718 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: 2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -252.293410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.293410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.293410 (E_RNA) where: Base-Base interactions energy: -164.149 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.039 local terms energy: -88.105669 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -241.508611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.508611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.508611 (E_RNA) where: Base-Base interactions energy: -159.569 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.121 local terms energy: -81.818785 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -233.131853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.131853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.131853 (E_RNA) where: Base-Base interactions energy: -151.126 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.122 local terms energy: -81.884200 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -19.081 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -182.762677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.762677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.762677 (E_RNA) where: Base-Base interactions energy: -110.728 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.134 local terms energy: -71.900409 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -162.608434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.608434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.608434 (E_RNA) where: Base-Base interactions energy: -102.107 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.420 local terms energy: -60.081137 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -176.876032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.876032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.876032 (E_RNA) where: Base-Base interactions energy: -104.018 where: short stacking energy: -41.276 Base-Backbone interact. energy: -0.783 local terms energy: -72.075051 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -14.496 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -103.478941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.478941 (E_RNA) where: Base-Base interactions energy: -43.123 where: short stacking energy: -29.261 Base-Backbone interact. energy: -0.262 local terms energy: -60.094097 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -99.274803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.274803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.274803 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.134 local terms energy: -62.583694 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -85.678920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.678920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.678920 (E_RNA) where: Base-Base interactions energy: -33.605 where: short stacking energy: -17.795 Base-Backbone interact. energy: -0.704 local terms energy: -51.369863 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: 3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -78.871940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.871940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.871940 (E_RNA) where: Base-Base interactions energy: -35.679 where: short stacking energy: -32.900 Base-Backbone interact. energy: -0.354 local terms energy: -42.838959 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -248.190187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.190187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.190187 (E_RNA) where: Base-Base interactions energy: -163.000 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.006 local terms energy: -85.184695 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -26.119 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -244.226275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.226275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.226275 (E_RNA) where: Base-Base interactions energy: -158.160 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.068 local terms energy: -85.997692 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -8.096 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -249.041070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.041070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.041070 (E_RNA) where: Base-Base interactions energy: -162.022 where: short stacking energy: -76.708 Base-Backbone interact. energy: -0.104 local terms energy: -86.914657 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -14.957 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -191.873926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.873926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.873926 (E_RNA) where: Base-Base interactions energy: -120.116 where: short stacking energy: -66.008 Base-Backbone interact. energy: -0.018 local terms energy: -71.739887 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -175.001737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.001737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.001737 (E_RNA) where: Base-Base interactions energy: -110.581 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.092 local terms energy: -64.328901 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -108.870024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.870024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.870024 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.226 local terms energy: -65.142928 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -156.624550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.624550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.624550 (E_RNA) where: Base-Base interactions energy: -84.513 where: short stacking energy: -39.321 Base-Backbone interact. energy: -0.125 local terms energy: -71.986283 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -6.424 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -85.779136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.779136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.779136 (E_RNA) where: Base-Base interactions energy: -31.731 where: short stacking energy: -27.195 Base-Backbone interact. energy: -0.191 local terms energy: -53.857447 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: 2.459 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -87.958873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.958873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.958873 (E_RNA) where: Base-Base interactions energy: -28.834 where: short stacking energy: -21.343 Base-Backbone interact. energy: -0.123 local terms energy: -59.000972 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -77.578822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.578822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.578822 (E_RNA) where: Base-Base interactions energy: -31.438 where: short stacking energy: -31.438 Base-Backbone interact. energy: -0.933 local terms energy: -45.207974 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -249.572378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.572378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.572378 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.026 local terms energy: -83.937322 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -239.387565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.387565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.387565 (E_RNA) where: Base-Base interactions energy: -155.407 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.029 local terms energy: -83.951830 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -250.200958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.200958 (E_RNA) where: Base-Base interactions energy: -158.640 where: short stacking energy: -74.537 Base-Backbone interact. energy: -0.006 local terms energy: -91.554922 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -23.689 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -190.937704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.937704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.937704 (E_RNA) where: Base-Base interactions energy: -111.941 where: short stacking energy: -53.920 Base-Backbone interact. energy: -0.204 local terms energy: -78.793119 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -187.194644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.194644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.194644 (E_RNA) where: Base-Base interactions energy: -118.587 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.033 local terms energy: -68.574634 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -104.745064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.745064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.745064 (E_RNA) where: Base-Base interactions energy: -38.818 where: short stacking energy: -39.018 Base-Backbone interact. energy: -0.384 local terms energy: -65.542619 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -93.918845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.918845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.918845 (E_RNA) where: Base-Base interactions energy: -33.101 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.150 local terms energy: -60.667978 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -148.182101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.182101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.182101 (E_RNA) where: Base-Base interactions energy: -84.831 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.769 local terms energy: -62.582847 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -98.591312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.591312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.591312 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -26.155 Base-Backbone interact. energy: 0.421 local terms energy: -56.577005 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -7.772 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -87.041719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.041719 (E_RNA) where: Base-Base interactions energy: -32.393 where: short stacking energy: -21.941 Base-Backbone interact. energy: 0.952 local terms energy: -55.600001 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -10.140 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -257.456348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.456348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.456348 (E_RNA) where: Base-Base interactions energy: -167.227 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.151 local terms energy: -90.078279 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -239.955533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.955533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.955533 (E_RNA) where: Base-Base interactions energy: -148.769 where: short stacking energy: -59.009 Base-Backbone interact. energy: -0.101 local terms energy: -91.084971 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -240.124026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.124026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.124026 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -72.247 Base-Backbone interact. energy: -0.106 local terms energy: -85.460239 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -21.498 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -179.595334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.595334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.595334 (E_RNA) where: Base-Base interactions energy: -103.264 where: short stacking energy: -59.972 Base-Backbone interact. energy: -0.029 local terms energy: -76.302382 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -8.204 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -187.260047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.260047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.260047 (E_RNA) where: Base-Base interactions energy: -126.625 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.192 local terms energy: -60.442928 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -106.320278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.320278 (E_RNA) where: Base-Base interactions energy: -40.459 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.557 local terms energy: -65.304195 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -114.648043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.648043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.648043 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -26.715 Base-Backbone interact. energy: -0.298 local terms energy: -64.256047 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -143.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.228444 (E_RNA) where: Base-Base interactions energy: -80.727 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.504 local terms energy: -61.997390 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -89.315281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.315281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.315281 (E_RNA) where: Base-Base interactions energy: -29.720 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.434 local terms energy: -59.161313 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: 0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -88.263947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.263947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.263947 (E_RNA) where: Base-Base interactions energy: -27.158 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.016 local terms energy: -61.089800 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -241.537816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.537816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.537816 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.037 local terms energy: -92.233289 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -246.263546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.263546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.263546 (E_RNA) where: Base-Base interactions energy: -152.492 where: short stacking energy: -77.603 Base-Backbone interact. energy: -0.013 local terms energy: -93.758017 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -240.644443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.644443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.644443 (E_RNA) where: Base-Base interactions energy: -155.807 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.003 local terms energy: -84.834003 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -165.585731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.585731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.585731 (E_RNA) where: Base-Base interactions energy: -103.538 where: short stacking energy: -44.909 Base-Backbone interact. energy: -0.274 local terms energy: -61.773580 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -187.803801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.803801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.803801 (E_RNA) where: Base-Base interactions energy: -116.384 where: short stacking energy: -55.396 Base-Backbone interact. energy: -0.120 local terms energy: -71.299504 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -97.549649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.549649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.549649 (E_RNA) where: Base-Base interactions energy: -34.538 where: short stacking energy: -35.338 Base-Backbone interact. energy: -0.464 local terms energy: -62.547189 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -111.911516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.911516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.911516 (E_RNA) where: Base-Base interactions energy: -48.792 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.696 local terms energy: -62.424234 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -93.669995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.669995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.669995 (E_RNA) where: Base-Base interactions energy: -40.836 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.179 local terms energy: -52.655557 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -84.458009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.458009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.458009 (E_RNA) where: Base-Base interactions energy: -26.771 where: short stacking energy: -25.422 Base-Backbone interact. energy: 0.630 local terms energy: -58.317541 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -84.472530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.472530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.472530 (E_RNA) where: Base-Base interactions energy: -27.494 where: short stacking energy: -19.524 Base-Backbone interact. energy: -0.406 local terms energy: -56.571806 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -253.221283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.221283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.221283 (E_RNA) where: Base-Base interactions energy: -164.107 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.257 local terms energy: -88.857073 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -235.505589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.505589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.505589 (E_RNA) where: Base-Base interactions energy: -155.708 where: short stacking energy: -65.599 Base-Backbone interact. energy: -0.065 local terms energy: -79.732932 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -20.520 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -235.356101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.356101 (E_RNA) where: Base-Base interactions energy: -150.257 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.299 local terms energy: -84.799650 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -200.630255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.630255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.630255 (E_RNA) where: Base-Base interactions energy: -126.494 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.050 local terms energy: -74.086614 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -158.869967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.869967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.869967 (E_RNA) where: Base-Base interactions energy: -91.262 where: short stacking energy: -40.896 Base-Backbone interact. energy: -0.047 local terms energy: -67.561037 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -118.515316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.515316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.515316 (E_RNA) where: Base-Base interactions energy: -55.157 where: short stacking energy: -46.042 Base-Backbone interact. energy: 1.206 local terms energy: -64.564195 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.169 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -107.626049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.626049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.626049 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -35.523 Base-Backbone interact. energy: -0.270 local terms energy: -58.606679 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -5.959 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -93.966662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.966662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.966662 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.533 local terms energy: -49.505870 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -5.616 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -84.936429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.936429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.936429 (E_RNA) where: Base-Base interactions energy: -32.995 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.300 local terms energy: -51.641522 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -4.837 flat angles P-C4'-P energy: -10.458 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -82.406116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.406116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.406116 (E_RNA) where: Base-Base interactions energy: -32.722 where: short stacking energy: -15.470 Base-Backbone interact. energy: -0.021 local terms energy: -49.663871 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: 6.541 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -249.000235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.000235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.000235 (E_RNA) where: Base-Base interactions energy: -163.779 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.177 local terms energy: -85.044428 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.403 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -247.997273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.997273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.997273 (E_RNA) where: Base-Base interactions energy: -166.298 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.012 local terms energy: -81.686987 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -19.549 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -238.746600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.746600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.746600 (E_RNA) where: Base-Base interactions energy: -154.461 where: short stacking energy: -68.195 Base-Backbone interact. energy: -0.045 local terms energy: -84.240713 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -196.594291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.594291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.594291 (E_RNA) where: Base-Base interactions energy: -120.820 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.108 local terms energy: -75.666586 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -153.385594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.385594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.385594 (E_RNA) where: Base-Base interactions energy: -95.775 where: short stacking energy: -42.894 Base-Backbone interact. energy: 0.440 local terms energy: -58.050711 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -110.649088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.649088 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -41.273 Base-Backbone interact. energy: -0.242 local terms energy: -68.020510 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -102.922804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.922804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.922804 (E_RNA) where: Base-Base interactions energy: -41.838 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.017 local terms energy: -61.066858 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -6.512 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: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -104.847048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.847048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.847048 (E_RNA) where: Base-Base interactions energy: -39.097 where: short stacking energy: -38.409 Base-Backbone interact. energy: -0.293 local terms energy: -65.457102 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -96.873219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.873219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.873219 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -26.637 Base-Backbone interact. energy: -1.104 local terms energy: -52.046435 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: 1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -79.915063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.915063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.915063 (E_RNA) where: Base-Base interactions energy: -26.620 where: short stacking energy: -20.769 Base-Backbone interact. energy: -0.115 local terms energy: -53.180065 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: 1.275 tors. eta vs tors. theta energy: -1.482 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -248.410057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.410057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.410057 (E_RNA) where: Base-Base interactions energy: -162.889 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.049 local terms energy: -85.471556 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -19.925 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -239.870855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.870855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.870855 (E_RNA) where: Base-Base interactions energy: -153.113 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.189 local terms energy: -86.568227 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.171 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -242.393773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.393773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.393773 (E_RNA) where: Base-Base interactions energy: -154.804 where: short stacking energy: -71.857 Base-Backbone interact. energy: 1.359 local terms energy: -88.948796 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -159.539943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.539943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.539943 (E_RNA) where: Base-Base interactions energy: -97.425 where: short stacking energy: -45.518 Base-Backbone interact. energy: -0.563 local terms energy: -61.551098 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -8.630 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -194.671864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.671864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.671864 (E_RNA) where: Base-Base interactions energy: -120.183 where: short stacking energy: -50.167 Base-Backbone interact. energy: -0.015 local terms energy: -74.473679 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -134.220753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.220753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.220753 (E_RNA) where: Base-Base interactions energy: -61.252 where: short stacking energy: -44.573 Base-Backbone interact. energy: -0.054 local terms energy: -72.914702 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -117.648910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.648910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.648910 (E_RNA) where: Base-Base interactions energy: -58.781 where: short stacking energy: -25.118 Base-Backbone interact. energy: -0.232 local terms energy: -58.635400 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -92.611296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.611296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.611296 (E_RNA) where: Base-Base interactions energy: -34.061 where: short stacking energy: -34.061 Base-Backbone interact. energy: -0.116 local terms energy: -58.434666 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -2.607 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -87.675149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.675149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.675149 (E_RNA) where: Base-Base interactions energy: -40.275 where: short stacking energy: -23.905 Base-Backbone interact. energy: -0.301 local terms energy: -47.099370 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -87.399531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.399531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.399531 (E_RNA) where: Base-Base interactions energy: -27.526 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.157 local terms energy: -59.716286 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -8.720 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -248.737435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.737435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.737435 (E_RNA) where: Base-Base interactions energy: -160.422 where: short stacking energy: -67.812 Base-Backbone interact. energy: -0.349 local terms energy: -87.966989 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -257.074609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.074609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.074609 (E_RNA) where: Base-Base interactions energy: -170.575 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.000 local terms energy: -86.498930 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -24.115 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -244.286031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.286031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.286031 (E_RNA) where: Base-Base interactions energy: -154.894 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.060 local terms energy: -89.331596 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -13.551 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -161.869021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.869021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.869021 (E_RNA) where: Base-Base interactions energy: -94.409 where: short stacking energy: -47.849 Base-Backbone interact. energy: -0.040 local terms energy: -67.420183 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -8.123 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -190.436483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.436483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.436483 (E_RNA) where: Base-Base interactions energy: -116.980 where: short stacking energy: -51.946 Base-Backbone interact. energy: -0.084 local terms energy: -73.372332 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -16.062 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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -109.684731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.684731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.684731 (E_RNA) where: Base-Base interactions energy: -49.196 where: short stacking energy: -44.150 Base-Backbone interact. energy: -0.102 local terms energy: -60.386884 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -105.179090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.179090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.179090 (E_RNA) where: Base-Base interactions energy: -42.671 where: short stacking energy: -41.138 Base-Backbone interact. energy: -0.144 local terms energy: -62.363717 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -97.225597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.225597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.225597 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -25.322 Base-Backbone interact. energy: -0.059 local terms energy: -64.945139 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -0.183 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: 80 Temperature: 1.300000 Total energy: -97.196161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.196161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.196161 (E_RNA) where: Base-Base interactions energy: -29.767 where: short stacking energy: -27.758 Base-Backbone interact. energy: 0.584 local terms energy: -68.013879 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -10.033 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -83.758425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.758425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.758425 (E_RNA) where: Base-Base interactions energy: -25.879 where: short stacking energy: -24.763 Base-Backbone interact. energy: -0.249 local terms energy: -57.630447 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -247.777021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.777021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.777021 (E_RNA) where: Base-Base interactions energy: -162.304 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.013 local terms energy: -85.460617 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -256.693858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.693858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.693858 (E_RNA) where: Base-Base interactions energy: -166.471 where: short stacking energy: -78.827 Base-Backbone interact. energy: 1.150 local terms energy: -91.373006 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -253.636492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.636492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.636492 (E_RNA) where: Base-Base interactions energy: -155.780 where: short stacking energy: -73.352 Base-Backbone interact. energy: -0.096 local terms energy: -97.760554 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -13.927 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -186.404921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.404921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.404921 (E_RNA) where: Base-Base interactions energy: -121.356 where: short stacking energy: -62.377 Base-Backbone interact. energy: -0.201 local terms energy: -64.847897 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -187.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.200032 (E_RNA) where: Base-Base interactions energy: -106.465 where: short stacking energy: -57.230 Base-Backbone interact. energy: 1.047 local terms energy: -81.781896 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -135.576997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.576997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.576997 (E_RNA) where: Base-Base interactions energy: -69.549 where: short stacking energy: -43.205 Base-Backbone interact. energy: -0.253 local terms energy: -65.774716 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -11.057 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -89.889189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.889189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.889189 (E_RNA) where: Base-Base interactions energy: -31.430 where: short stacking energy: -31.289 Base-Backbone interact. energy: -0.034 local terms energy: -58.424512 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -83.633520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.633520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.633520 (E_RNA) where: Base-Base interactions energy: -20.834 where: short stacking energy: -20.834 Base-Backbone interact. energy: -0.193 local terms energy: -62.605755 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -91.112212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.112212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.112212 (E_RNA) where: Base-Base interactions energy: -33.328 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.258 local terms energy: -57.525891 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -2.986 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -90.967296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.967296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.967296 (E_RNA) where: Base-Base interactions energy: -30.944 where: short stacking energy: -28.112 Base-Backbone interact. energy: -0.178 local terms energy: -59.844985 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -254.026618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.026618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.026618 (E_RNA) where: Base-Base interactions energy: -161.884 where: short stacking energy: -77.464 Base-Backbone interact. energy: 0.037 local terms energy: -92.179135 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -252.104285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.104285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.104285 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -74.862 Base-Backbone interact. energy: -0.035 local terms energy: -93.201640 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -244.197159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.197159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.197159 (E_RNA) where: Base-Base interactions energy: -153.480 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.936 local terms energy: -89.781037 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -173.225673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.225673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.225673 (E_RNA) where: Base-Base interactions energy: -100.747 where: short stacking energy: -59.548 Base-Backbone interact. energy: -0.024 local terms energy: -72.455392 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -154.698938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.698938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.698938 (E_RNA) where: Base-Base interactions energy: -95.571 where: short stacking energy: -39.358 Base-Backbone interact. energy: -0.013 local terms energy: -59.115226 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.599 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -171.850291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.850291 (E_RNA) where: Base-Base interactions energy: -90.893 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.630 local terms energy: -80.327009 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -15.741 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -97.168261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.168261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.168261 (E_RNA) where: Base-Base interactions energy: -35.432 where: short stacking energy: -35.532 Base-Backbone interact. energy: -0.326 local terms energy: -61.409994 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -86.427149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.427149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.427149 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -13.443 Base-Backbone interact. energy: -0.050 local terms energy: -56.174438 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: 3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -85.165299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.165299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.165299 (E_RNA) where: Base-Base interactions energy: -35.357 where: short stacking energy: -27.247 Base-Backbone interact. energy: 0.417 local terms energy: -50.224661 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -81.762549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.762549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.762549 (E_RNA) where: Base-Base interactions energy: -19.317 where: short stacking energy: -19.317 Base-Backbone interact. energy: 0.808 local terms energy: -63.252896 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: 0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -259.266037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.266037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.266037 (E_RNA) where: Base-Base interactions energy: -166.014 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.036 local terms energy: -93.216107 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.638 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -251.593624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.593624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.593624 (E_RNA) where: Base-Base interactions energy: -164.696 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.008 local terms energy: -86.889757 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -247.747226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.747226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.747226 (E_RNA) where: Base-Base interactions energy: -157.894 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.047 local terms energy: -89.806100 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -25.755 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -178.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.808380 (E_RNA) where: Base-Base interactions energy: -103.415 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.514 local terms energy: -74.879333 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -11.571 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -144.088485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.088485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.088485 (E_RNA) where: Base-Base interactions energy: -90.204 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.407 local terms energy: -53.477638 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -189.979360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.979360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.979360 (E_RNA) where: Base-Base interactions energy: -111.090 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.141 local terms energy: -78.748605 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -92.703155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.703155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.703155 (E_RNA) where: Base-Base interactions energy: -29.267 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.110 local terms energy: -63.326597 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -90.284320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.284320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.284320 (E_RNA) where: Base-Base interactions energy: -38.717 where: short stacking energy: -27.077 Base-Backbone interact. energy: -0.169 local terms energy: -51.398364 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -80.390617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.390617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.390617 (E_RNA) where: Base-Base interactions energy: -25.227 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.401 local terms energy: -54.762034 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -92.334046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.334046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334046 (E_RNA) where: Base-Base interactions energy: -31.024 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.223 local terms energy: -61.087540 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -258.183315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.183315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.183315 (E_RNA) where: Base-Base interactions energy: -160.585 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.005 local terms energy: -97.593116 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -10.791 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -254.574577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.574577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.574577 (E_RNA) where: Base-Base interactions energy: -162.699 where: short stacking energy: -79.500 Base-Backbone interact. energy: -0.004 local terms energy: -91.871588 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.034 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -238.377122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.377122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.377122 (E_RNA) where: Base-Base interactions energy: -157.554 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.607 local terms energy: -80.215312 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -22.699 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -192.564035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.564035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.564035 (E_RNA) where: Base-Base interactions energy: -120.371 where: short stacking energy: -52.640 Base-Backbone interact. energy: -1.102 local terms energy: -71.091805 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -10.968 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -166.676513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.676513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.676513 (E_RNA) where: Base-Base interactions energy: -107.671 where: short stacking energy: -49.108 Base-Backbone interact. energy: -0.389 local terms energy: -58.616492 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -175.931066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.931066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.931066 (E_RNA) where: Base-Base interactions energy: -105.380 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.128 local terms energy: -70.422964 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -91.014436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.014436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.014436 (E_RNA) where: Base-Base interactions energy: -47.055 where: short stacking energy: -20.202 Base-Backbone interact. energy: -0.094 local terms energy: -43.865554 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: 3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -83.558122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.558122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.558122 (E_RNA) where: Base-Base interactions energy: -30.530 where: short stacking energy: -20.720 Base-Backbone interact. energy: -0.206 local terms energy: -52.821588 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -9.481 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -86.232460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.232460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.232460 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.212 local terms energy: -53.961229 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -84.946578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.946578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.946578 (E_RNA) where: Base-Base interactions energy: -26.974 where: short stacking energy: -23.453 Base-Backbone interact. energy: -0.018 local terms energy: -57.954782 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -3.283 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -254.947465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.947465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.947465 (E_RNA) where: Base-Base interactions energy: -162.427 where: short stacking energy: -76.079 Base-Backbone interact. energy: -0.005 local terms energy: -92.515216 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -244.628744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.628744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.628744 (E_RNA) where: Base-Base interactions energy: -148.275 where: short stacking energy: -67.781 Base-Backbone interact. energy: -0.003 local terms energy: -96.350481 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.571 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -254.470390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.470390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.470390 (E_RNA) where: Base-Base interactions energy: -166.002 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.003 local terms energy: -88.465663 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.838 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -199.268116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.268116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.268116 (E_RNA) where: Base-Base interactions energy: -132.607 where: short stacking energy: -49.863 Base-Backbone interact. energy: -1.273 local terms energy: -65.387868 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -163.291870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.291870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.291870 (E_RNA) where: Base-Base interactions energy: -97.036 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.337 local terms energy: -65.919243 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -161.958547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.958547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.958547 (E_RNA) where: Base-Base interactions energy: -96.884 where: short stacking energy: -37.115 Base-Backbone interact. energy: 1.398 local terms energy: -66.472768 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -102.678401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.678401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.678401 (E_RNA) where: Base-Base interactions energy: -43.948 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.179 local terms energy: -58.551904 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -91.796660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.796660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.796660 (E_RNA) where: Base-Base interactions energy: -31.860 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.047 local terms energy: -59.890064 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: 0.335 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -77.790415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.790415 (E_RNA) where: Base-Base interactions energy: -24.345 where: short stacking energy: -22.501 Base-Backbone interact. energy: -0.148 local terms energy: -53.297331 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -93.093778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.093778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.093778 (E_RNA) where: Base-Base interactions energy: -43.420 where: short stacking energy: -19.993 Base-Backbone interact. energy: -0.141 local terms energy: -49.533307 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -255.073652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.073652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.073652 (E_RNA) where: Base-Base interactions energy: -161.860 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.009 local terms energy: -93.205093 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -253.942127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.942127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.942127 (E_RNA) where: Base-Base interactions energy: -166.600 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.063 local terms energy: -87.279359 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -10.495 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -247.769007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.769007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769007 (E_RNA) where: Base-Base interactions energy: -164.082 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.114 local terms energy: -83.573410 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -216.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.270903 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -48.254 Base-Backbone interact. energy: -0.729 local terms energy: -65.007607 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -10.097 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -183.805125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.805125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.805125 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.153 local terms energy: -61.000420 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -161.277431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.277431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.277431 (E_RNA) where: Base-Base interactions energy: -103.137 where: short stacking energy: -34.847 Base-Backbone interact. energy: -0.241 local terms energy: -57.899552 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -7.975 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -98.329207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.329207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.329207 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.775 local terms energy: -58.868359 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: 0.611 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -91.362291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.362291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.362291 (E_RNA) where: Base-Base interactions energy: -29.661 where: short stacking energy: -28.539 Base-Backbone interact. energy: -0.005 local terms energy: -61.696262 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -90.305354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.305354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.305354 (E_RNA) where: Base-Base interactions energy: -27.728 where: short stacking energy: -26.655 Base-Backbone interact. energy: -0.361 local terms energy: -62.216668 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.481 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -88.126814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.126814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.126814 (E_RNA) where: Base-Base interactions energy: -29.185 where: short stacking energy: -20.088 Base-Backbone interact. energy: -1.058 local terms energy: -57.883822 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -268.951842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.951842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.951842 (E_RNA) where: Base-Base interactions energy: -169.998 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.028 local terms energy: -98.925836 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -257.586465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.586465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.586465 (E_RNA) where: Base-Base interactions energy: -165.877 where: short stacking energy: -77.781 Base-Backbone interact. energy: -0.037 local terms energy: -91.671831 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.659 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -229.506680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.506680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.506680 (E_RNA) where: Base-Base interactions energy: -152.476 where: short stacking energy: -57.579 Base-Backbone interact. energy: -0.005 local terms energy: -77.026430 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -159.046009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.046009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.046009 (E_RNA) where: Base-Base interactions energy: -95.435 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.203 local terms energy: -63.408890 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -14.110 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -174.448162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.448162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.448162 (E_RNA) where: Base-Base interactions energy: -111.741 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.162 local terms energy: -62.545679 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -6.599 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -153.250729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.250729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.250729 (E_RNA) where: Base-Base interactions energy: -92.190 where: short stacking energy: -50.195 Base-Backbone interact. energy: -0.187 local terms energy: -60.873803 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -11.740 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -106.814063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.814063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.814063 (E_RNA) where: Base-Base interactions energy: -33.402 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.181 local terms energy: -73.231184 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -3.787 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -90.686995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.686995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.686995 (E_RNA) where: Base-Base interactions energy: -26.584 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.127 local terms energy: -63.975950 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -2.529 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -93.246901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.246901 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -33.978 Base-Backbone interact. energy: -1.144 local terms energy: -48.296667 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -8.830 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: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -83.568170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.568170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.568170 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.581 local terms energy: -45.487984 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: 0.959 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -249.303130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.303130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.303130 (E_RNA) where: Base-Base interactions energy: -155.421 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.001 local terms energy: -93.880189 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -257.878009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.878009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.878009 (E_RNA) where: Base-Base interactions energy: -170.989 where: short stacking energy: -80.809 Base-Backbone interact. energy: -0.002 local terms energy: -86.886959 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.404 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -246.033429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.033429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.033429 (E_RNA) where: Base-Base interactions energy: -152.575 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.002 local terms energy: -93.455735 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -10.473 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: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -177.162848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.162848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.162848 (E_RNA) where: Base-Base interactions energy: -114.870 where: short stacking energy: -51.908 Base-Backbone interact. energy: -0.371 local terms energy: -61.921816 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -196.990196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.990196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.990196 (E_RNA) where: Base-Base interactions energy: -118.893 where: short stacking energy: -63.071 Base-Backbone interact. energy: 2.410 local terms energy: -80.506771 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -110.531416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.531416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.531416 (E_RNA) where: Base-Base interactions energy: -40.797 where: short stacking energy: -37.836 Base-Backbone interact. energy: -0.346 local terms energy: -69.388465 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -105.835046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.835046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.835046 (E_RNA) where: Base-Base interactions energy: -37.771 where: short stacking energy: -33.859 Base-Backbone interact. energy: -0.444 local terms energy: -67.620243 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -84.683266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.683266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.683266 (E_RNA) where: Base-Base interactions energy: -29.286 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.015 local terms energy: -55.382463 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -83.583826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.583826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.583826 (E_RNA) where: Base-Base interactions energy: -23.368 where: short stacking energy: -22.940 Base-Backbone interact. energy: -0.053 local terms energy: -60.162875 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -8.362 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: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -88.804862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.804862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.804862 (E_RNA) where: Base-Base interactions energy: -28.780 where: short stacking energy: -28.780 Base-Backbone interact. energy: -0.168 local terms energy: -59.856200 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -256.996568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.996568 (E_RNA) where: Base-Base interactions energy: -164.758 where: short stacking energy: -75.067 Base-Backbone interact. energy: -0.058 local terms energy: -92.180865 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -255.296041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.296041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.296041 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.048 local terms energy: -91.022083 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -11.019 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -249.552761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.552761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.552761 (E_RNA) where: Base-Base interactions energy: -160.865 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.345 local terms energy: -88.343350 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -207.555145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.555145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.555145 (E_RNA) where: Base-Base interactions energy: -126.810 where: short stacking energy: -65.858 Base-Backbone interact. energy: -0.162 local terms energy: -80.582856 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -190.813191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.813191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.813191 (E_RNA) where: Base-Base interactions energy: -112.678 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.228 local terms energy: -77.907699 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -100.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.184513 (E_RNA) where: Base-Base interactions energy: -43.886 where: short stacking energy: -33.635 Base-Backbone interact. energy: 2.025 local terms energy: -58.323541 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -3.251 tors. eta vs tors. theta energy: -8.932 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: 89 Temperature: 1.200000 Total energy: -101.290471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.290471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.290471 (E_RNA) where: Base-Base interactions energy: -45.400 where: short stacking energy: -36.215 Base-Backbone interact. energy: 1.661 local terms energy: -57.551496 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -88.788669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.788669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.788669 (E_RNA) where: Base-Base interactions energy: -26.187 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.114 local terms energy: -62.487887 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -14.178 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -93.608522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.608522 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -24.594 Base-Backbone interact. energy: -1.421 local terms energy: -56.612420 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -5.367 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -80.088822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.088822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.088822 (E_RNA) where: Base-Base interactions energy: -31.157 where: short stacking energy: -20.660 Base-Backbone interact. energy: -0.429 local terms energy: -48.502328 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -0.616 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -256.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.076452 (E_RNA) where: Base-Base interactions energy: -162.113 where: short stacking energy: -74.027 Base-Backbone interact. energy: -0.037 local terms energy: -93.926117 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -253.039527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.039527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.039527 (E_RNA) where: Base-Base interactions energy: -167.528 where: short stacking energy: -78.316 Base-Backbone interact. energy: -0.069 local terms energy: -85.442208 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -239.156806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.156806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.156806 (E_RNA) where: Base-Base interactions energy: -164.970 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.085 local terms energy: -74.101574 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -19.733 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -219.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.651905 (E_RNA) where: Base-Base interactions energy: -137.221 where: short stacking energy: -68.272 Base-Backbone interact. energy: 0.118 local terms energy: -82.548822 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -170.188334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.188334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.188334 (E_RNA) where: Base-Base interactions energy: -90.868 where: short stacking energy: -49.233 Base-Backbone interact. energy: 1.164 local terms energy: -80.484438 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -142.441753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.441753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.441753 (E_RNA) where: Base-Base interactions energy: -76.626 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.866 local terms energy: -64.949694 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -104.977116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.977116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.977116 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.130 local terms energy: -64.554108 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -90.371004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.371004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.371004 (E_RNA) where: Base-Base interactions energy: -43.980 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.223 local terms energy: -46.168234 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -2.266 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: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -100.263331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.263331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.263331 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -35.976 Base-Backbone interact. energy: 0.197 local terms energy: -52.306394 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -86.427805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.427805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.427805 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -26.642 Base-Backbone interact. energy: -0.113 local terms energy: -50.375684 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -259.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.279684 (E_RNA) where: Base-Base interactions energy: -174.202 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.050 local terms energy: -85.027042 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -242.542292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.542292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.542292 (E_RNA) where: Base-Base interactions energy: -160.544 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.112 local terms energy: -81.887088 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -234.979772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.979772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.979772 (E_RNA) where: Base-Base interactions energy: -153.135 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.048 local terms energy: -81.796540 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -174.344985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.344985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.344985 (E_RNA) where: Base-Base interactions energy: -103.783 where: short stacking energy: -45.159 Base-Backbone interact. energy: 0.402 local terms energy: -70.963751 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -200.258349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.258349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.258349 (E_RNA) where: Base-Base interactions energy: -129.105 where: short stacking energy: -55.263 Base-Backbone interact. energy: -0.606 local terms energy: -70.547017 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -161.306957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.306957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.306957 (E_RNA) where: Base-Base interactions energy: -96.510 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.583 local terms energy: -64.214045 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -100.004810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.004810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004810 (E_RNA) where: Base-Base interactions energy: -37.019 where: short stacking energy: -37.019 Base-Backbone interact. energy: -0.236 local terms energy: -62.750113 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -93.009038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009038 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.705 local terms energy: -57.512918 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -89.030545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.030545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.030545 (E_RNA) where: Base-Base interactions energy: -27.154 where: short stacking energy: -25.870 Base-Backbone interact. energy: -0.295 local terms energy: -61.581235 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -80.548333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.548333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.548333 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -20.035 Base-Backbone interact. energy: -0.119 local terms energy: -49.324199 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -246.760937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.760937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.760937 (E_RNA) where: Base-Base interactions energy: -160.436 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.036 local terms energy: -86.288955 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -251.570122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.570122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.570122 (E_RNA) where: Base-Base interactions energy: -160.508 where: short stacking energy: -70.284 Base-Backbone interact. energy: -0.493 local terms energy: -90.569402 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -239.292256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.292256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.292256 (E_RNA) where: Base-Base interactions energy: -157.700 where: short stacking energy: -69.364 Base-Backbone interact. energy: -0.179 local terms energy: -81.413228 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -184.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.111134 (E_RNA) where: Base-Base interactions energy: -110.990 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.030 local terms energy: -73.091289 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -18.413 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -183.703581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.703581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.703581 (E_RNA) where: Base-Base interactions energy: -106.207 where: short stacking energy: -45.075 Base-Backbone interact. energy: -0.363 local terms energy: -77.134277 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -173.358272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.358272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.358272 (E_RNA) where: Base-Base interactions energy: -98.604 where: short stacking energy: -46.001 Base-Backbone interact. energy: -0.541 local terms energy: -74.212883 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -102.378536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.378536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378536 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -33.768 Base-Backbone interact. energy: 0.631 local terms energy: -62.325199 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -8.958 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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -95.924061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.924061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.924061 (E_RNA) where: Base-Base interactions energy: -33.758 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.392 local terms energy: -61.774346 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -83.029556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.029556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.029556 (E_RNA) where: Base-Base interactions energy: -26.219 where: short stacking energy: -21.512 Base-Backbone interact. energy: -0.601 local terms energy: -56.209525 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -89.199028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.199028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.199028 (E_RNA) where: Base-Base interactions energy: -31.616 where: short stacking energy: -30.603 Base-Backbone interact. energy: 0.759 local terms energy: -58.342475 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -8.371 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -256.540219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.540219 (E_RNA) where: Base-Base interactions energy: -158.410 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.293 local terms energy: -97.837618 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -23.841 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -236.300006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.300006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.300006 (E_RNA) where: Base-Base interactions energy: -161.520 where: short stacking energy: -66.355 Base-Backbone interact. energy: 0.194 local terms energy: -74.974463 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -242.371421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.371421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.371421 (E_RNA) where: Base-Base interactions energy: -150.434 where: short stacking energy: -68.131 Base-Backbone interact. energy: -0.172 local terms energy: -91.765584 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -11.982 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -200.473828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.473828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.473828 (E_RNA) where: Base-Base interactions energy: -117.991 where: short stacking energy: -51.838 Base-Backbone interact. energy: -0.026 local terms energy: -82.456269 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -155.807129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.807129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.807129 (E_RNA) where: Base-Base interactions energy: -86.902 where: short stacking energy: -52.200 Base-Backbone interact. energy: 1.643 local terms energy: -70.548650 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -190.263223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.263223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.263223 (E_RNA) where: Base-Base interactions energy: -122.176 where: short stacking energy: -53.968 Base-Backbone interact. energy: -0.357 local terms energy: -67.730320 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.275 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -94.532826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.532826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.532826 (E_RNA) where: Base-Base interactions energy: -42.572 where: short stacking energy: -32.416 Base-Backbone interact. energy: -0.251 local terms energy: -51.709484 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -88.620149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.620149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.620149 (E_RNA) where: Base-Base interactions energy: -36.502 where: short stacking energy: -28.970 Base-Backbone interact. energy: 0.300 local terms energy: -52.418077 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -89.530950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.530950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.530950 (E_RNA) where: Base-Base interactions energy: -30.538 where: short stacking energy: -19.491 Base-Backbone interact. energy: -0.430 local terms energy: -58.562888 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -82.826805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.826805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.826805 (E_RNA) where: Base-Base interactions energy: -29.848 where: short stacking energy: -29.848 Base-Backbone interact. energy: -0.335 local terms energy: -52.644104 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -251.130214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.130214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.130214 (E_RNA) where: Base-Base interactions energy: -159.636 where: short stacking energy: -72.080 Base-Backbone interact. energy: -0.071 local terms energy: -91.424131 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -23.406 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -242.350629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.350629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350629 (E_RNA) where: Base-Base interactions energy: -163.843 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.218 local terms energy: -78.289484 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -260.018290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.018290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.018290 (E_RNA) where: Base-Base interactions energy: -175.486 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.060 local terms energy: -84.472485 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -213.213776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.213776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.213776 (E_RNA) where: Base-Base interactions energy: -136.864 where: short stacking energy: -66.220 Base-Backbone interact. energy: -0.014 local terms energy: -76.335753 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -168.626552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.626552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.626552 (E_RNA) where: Base-Base interactions energy: -90.017 where: short stacking energy: -47.369 Base-Backbone interact. energy: -0.144 local terms energy: -78.465336 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -17.133 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: 94 Temperature: 1.150000 Total energy: -138.068540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.068540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.068540 (E_RNA) where: Base-Base interactions energy: -79.261 where: short stacking energy: -36.908 Base-Backbone interact. energy: 0.717 local terms energy: -59.523878 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -9.596 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -5.834 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -101.395535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.395535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.395535 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -28.803 Base-Backbone interact. energy: 0.042 local terms energy: -67.394491 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -4.737 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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -93.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.370793 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.202 local terms energy: -56.721700 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -90.442638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.442638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.442638 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -30.904 Base-Backbone interact. energy: -0.136 local terms energy: -55.484895 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -80.954149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.954149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.954149 (E_RNA) where: Base-Base interactions energy: -35.426 where: short stacking energy: -13.509 Base-Backbone interact. energy: -0.430 local terms energy: -45.097555 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -10.929 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -254.198247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.198247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.198247 (E_RNA) where: Base-Base interactions energy: -163.468 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.006 local terms energy: -90.724142 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -262.162108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.162108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.162108 (E_RNA) where: Base-Base interactions energy: -166.130 where: short stacking energy: -72.976 Base-Backbone interact. energy: -0.020 local terms energy: -96.012044 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -242.434492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.434492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.434492 (E_RNA) where: Base-Base interactions energy: -163.967 where: short stacking energy: -73.501 Base-Backbone interact. energy: 0.236 local terms energy: -78.703466 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -214.802472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.802472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.802472 (E_RNA) where: Base-Base interactions energy: -129.899 where: short stacking energy: -63.130 Base-Backbone interact. energy: 1.650 local terms energy: -86.553286 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -14.599 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -168.088777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.088777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.088777 (E_RNA) where: Base-Base interactions energy: -94.701 where: short stacking energy: -46.527 Base-Backbone interact. energy: -0.440 local terms energy: -72.947829 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -105.413544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.413544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.413544 (E_RNA) where: Base-Base interactions energy: -34.021 where: short stacking energy: -31.626 Base-Backbone interact. energy: -0.041 local terms energy: -71.351415 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -13.355 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -112.738586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.738586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.738586 (E_RNA) where: Base-Base interactions energy: -46.207 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.043 local terms energy: -66.489127 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -97.922597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.922597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.922597 (E_RNA) where: Base-Base interactions energy: -31.409 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.298 local terms energy: -66.215296 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -97.648429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.648429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.648429 (E_RNA) where: Base-Base interactions energy: -48.136 where: short stacking energy: -24.667 Base-Backbone interact. energy: -0.895 local terms energy: -48.617354 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -3.863 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -88.965241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.965241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.965241 (E_RNA) where: Base-Base interactions energy: -26.339 where: short stacking energy: -25.832 Base-Backbone interact. energy: 1.458 local terms energy: -64.083518 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -260.032576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.032576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.032576 (E_RNA) where: Base-Base interactions energy: -167.536 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.001 local terms energy: -92.495386 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -14.061 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -244.560053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.560053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.560053 (E_RNA) where: Base-Base interactions energy: -158.656 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.019 local terms energy: -85.885735 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -197.980716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.980716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980716 (E_RNA) where: Base-Base interactions energy: -118.405 where: short stacking energy: -61.195 Base-Backbone interact. energy: -0.239 local terms energy: -79.337066 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -228.596935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.596935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.596935 (E_RNA) where: Base-Base interactions energy: -152.903 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.163 local terms energy: -75.530918 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -16.499 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -164.288108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.288108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.288108 (E_RNA) where: Base-Base interactions energy: -105.754 where: short stacking energy: -51.588 Base-Backbone interact. energy: -0.141 local terms energy: -58.392621 where: bonds (distance) C4'-P energy: -5.014 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -113.958719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.958719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.958719 (E_RNA) where: Base-Base interactions energy: -41.787 where: short stacking energy: -41.787 Base-Backbone interact. energy: -0.092 local terms energy: -72.079696 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -99.200659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.200659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.200659 (E_RNA) where: Base-Base interactions energy: -33.315 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.216 local terms energy: -65.669470 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -94.017055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.017055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.017055 (E_RNA) where: Base-Base interactions energy: -28.224 where: short stacking energy: -21.580 Base-Backbone interact. energy: -0.690 local terms energy: -65.103483 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -82.501693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.501693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.501693 (E_RNA) where: Base-Base interactions energy: -24.330 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.270 local terms energy: -57.900999 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -81.830110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.830110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.830110 (E_RNA) where: Base-Base interactions energy: -25.506 where: short stacking energy: -22.374 Base-Backbone interact. energy: -0.286 local terms energy: -56.038606 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -263.265438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.265438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.265438 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.038 local terms energy: -88.466171 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -24.743 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -248.926898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.926898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.926898 (E_RNA) where: Base-Base interactions energy: -159.215 where: short stacking energy: -75.651 Base-Backbone interact. energy: -0.189 local terms energy: -89.522334 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -192.302408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.302408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.302408 (E_RNA) where: Base-Base interactions energy: -111.717 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.859 local terms energy: -79.726239 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -12.613 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -234.449006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.449006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.449006 (E_RNA) where: Base-Base interactions energy: -157.928 where: short stacking energy: -69.562 Base-Backbone interact. energy: 0.460 local terms energy: -76.980943 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -180.895144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.895144 (E_RNA) where: Base-Base interactions energy: -110.863 where: short stacking energy: -48.169 Base-Backbone interact. energy: -0.137 local terms energy: -69.894831 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -9.984 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -123.367383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.367383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.367383 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -30.171 Base-Backbone interact. energy: 0.226 local terms energy: -72.278402 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -1.617 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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -97.910682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.910682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.910682 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -42.156 Base-Backbone interact. energy: 5.122 local terms energy: -60.876064 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -93.498160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.498160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.498160 (E_RNA) where: Base-Base interactions energy: -29.166 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.273 local terms energy: -64.059607 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -93.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.745409 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.228 local terms energy: -55.885450 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -4.633 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -95.870076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.870076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.870076 (E_RNA) where: Base-Base interactions energy: -43.083 where: short stacking energy: -24.719 Base-Backbone interact. energy: -0.660 local terms energy: -52.127103 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -263.443561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.443561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.443561 (E_RNA) where: Base-Base interactions energy: -172.799 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.000 local terms energy: -90.644624 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -10.860 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -245.096678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.096678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.096678 (E_RNA) where: Base-Base interactions energy: -159.515 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.117 local terms energy: -85.464479 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -232.178258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.178258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.178258 (E_RNA) where: Base-Base interactions energy: -157.357 where: short stacking energy: -66.094 Base-Backbone interact. energy: 0.137 local terms energy: -74.957607 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -171.805298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.805298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.805298 (E_RNA) where: Base-Base interactions energy: -103.484 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.311 local terms energy: -68.010053 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -9.376 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -171.885676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.885676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.885676 (E_RNA) where: Base-Base interactions energy: -99.978 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.020 local terms energy: -71.887862 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -104.266656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.266656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.266656 (E_RNA) where: Base-Base interactions energy: -41.873 where: short stacking energy: -27.417 Base-Backbone interact. energy: -0.057 local terms energy: -62.336709 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -3.312 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -101.413631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.413631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.413631 (E_RNA) where: Base-Base interactions energy: -41.495 where: short stacking energy: -16.402 Base-Backbone interact. energy: -0.682 local terms energy: -59.236992 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -8.416 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -91.933392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.933392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.933392 (E_RNA) where: Base-Base interactions energy: -32.567 where: short stacking energy: -32.567 Base-Backbone interact. energy: 0.293 local terms energy: -59.659381 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -0.046 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -92.111119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.111119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.111119 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -37.354 Base-Backbone interact. energy: 1.026 local terms energy: -55.086700 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: -8.550 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -86.821150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.821150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.821150 (E_RNA) where: Base-Base interactions energy: -33.445 where: short stacking energy: -23.009 Base-Backbone interact. energy: -0.197 local terms energy: -53.179708 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -7.185 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -261.463775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.463775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.463775 (E_RNA) where: Base-Base interactions energy: -170.584 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.033 local terms energy: -90.846373 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -244.422993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.422993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.422993 (E_RNA) where: Base-Base interactions energy: -163.446 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.080 local terms energy: -80.897083 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -19.951 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -244.330125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.330125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.330125 (E_RNA) where: Base-Base interactions energy: -155.962 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.156 local terms energy: -88.212388 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -179.439017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.439017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.439017 (E_RNA) where: Base-Base interactions energy: -102.908 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.073 local terms energy: -76.458422 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -178.906682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.906682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.906682 (E_RNA) where: Base-Base interactions energy: -108.499 where: short stacking energy: -55.697 Base-Backbone interact. energy: -0.148 local terms energy: -70.260342 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -10.383 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -105.318104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.318104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.318104 (E_RNA) where: Base-Base interactions energy: -53.040 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.354 local terms energy: -51.924764 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -10.016 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -106.669428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.669428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.669428 (E_RNA) where: Base-Base interactions energy: -32.880 where: short stacking energy: -31.117 Base-Backbone interact. energy: -0.592 local terms energy: -73.197176 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -90.493137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.493137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.493137 (E_RNA) where: Base-Base interactions energy: -36.745 where: short stacking energy: -29.918 Base-Backbone interact. energy: 0.340 local terms energy: -54.087187 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: 0.523 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -87.910609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.910609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.910609 (E_RNA) where: Base-Base interactions energy: -32.055 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.743 local terms energy: -55.112712 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -76.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.681703 (E_RNA) where: Base-Base interactions energy: -32.789 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.153 local terms energy: -43.739592 where: bonds (distance) C4'-P energy: -4.370 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -265.549525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.549525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.549525 (E_RNA) where: Base-Base interactions energy: -171.999 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.003 local terms energy: -93.547490 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -256.599134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.599134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.599134 (E_RNA) where: Base-Base interactions energy: -164.064 where: short stacking energy: -83.364 Base-Backbone interact. energy: -0.017 local terms energy: -92.518170 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -236.447685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.447685 (E_RNA) where: Base-Base interactions energy: -144.999 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.003 local terms energy: -91.445507 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -10.610 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -159.437670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.437670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.437670 (E_RNA) where: Base-Base interactions energy: -94.407 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.112 local terms energy: -64.918549 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -195.459738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.459738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.459738 (E_RNA) where: Base-Base interactions energy: -120.140 where: short stacking energy: -50.106 Base-Backbone interact. energy: -0.192 local terms energy: -75.128462 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -13.982 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -116.739120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.739120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.739120 (E_RNA) where: Base-Base interactions energy: -59.124 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.179 local terms energy: -57.435825 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -92.669315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.669315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.669315 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -26.635 Base-Backbone interact. energy: 2.314 local terms energy: -61.292637 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -87.781381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.781381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.781381 (E_RNA) where: Base-Base interactions energy: -25.926 where: short stacking energy: -24.251 Base-Backbone interact. energy: -0.083 local terms energy: -61.772990 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -89.384798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.384798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.384798 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -25.416 Base-Backbone interact. energy: -0.162 local terms energy: -49.586810 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -84.944721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.944721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.944721 (E_RNA) where: Base-Base interactions energy: -29.692 where: short stacking energy: -29.059 Base-Backbone interact. energy: -0.279 local terms energy: -54.973388 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -257.276640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.276640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.276640 (E_RNA) where: Base-Base interactions energy: -164.808 where: short stacking energy: -73.509 Base-Backbone interact. energy: -0.001 local terms energy: -92.467649 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -244.713808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.713808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.713808 (E_RNA) where: Base-Base interactions energy: -156.077 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.126 local terms energy: -88.511508 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -249.947380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.947380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.947380 (E_RNA) where: Base-Base interactions energy: -163.856 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.074 local terms energy: -86.017490 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.843 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -187.895166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.895166 (E_RNA) where: Base-Base interactions energy: -119.827 where: short stacking energy: -64.098 Base-Backbone interact. energy: -0.058 local terms energy: -68.010448 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -16.775 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: 101 Temperature: 1.100000 Total energy: -188.237511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.237511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.237511 (E_RNA) where: Base-Base interactions energy: -118.690 where: short stacking energy: -45.919 Base-Backbone interact. energy: -0.502 local terms energy: -69.045198 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -8.168 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -119.992055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.992055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.992055 (E_RNA) where: Base-Base interactions energy: -49.759 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.035 local terms energy: -70.197466 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -4.831 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -103.048401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.048401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.048401 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -37.304 Base-Backbone interact. energy: -0.288 local terms energy: -59.567410 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -96.906350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.906350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.906350 (E_RNA) where: Base-Base interactions energy: -32.534 where: short stacking energy: -32.534 Base-Backbone interact. energy: -0.101 local terms energy: -64.270988 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -89.860401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.860401 (E_RNA) where: Base-Base interactions energy: -25.826 where: short stacking energy: -24.392 Base-Backbone interact. energy: 0.602 local terms energy: -64.637020 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -80.163303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.163303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.163303 (E_RNA) where: Base-Base interactions energy: -28.676 where: short stacking energy: -24.742 Base-Backbone interact. energy: -0.412 local terms energy: -51.074698 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -250.228651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.228651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.228651 (E_RNA) where: Base-Base interactions energy: -160.850 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.057 local terms energy: -89.321423 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -248.092737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.092737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.092737 (E_RNA) where: Base-Base interactions energy: -163.199 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.101 local terms energy: -84.792879 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -24.642 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -241.685952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.685952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.685952 (E_RNA) where: Base-Base interactions energy: -158.265 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.004 local terms energy: -83.416963 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -183.020868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.020868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.020868 (E_RNA) where: Base-Base interactions energy: -108.263 where: short stacking energy: -47.091 Base-Backbone interact. energy: 0.027 local terms energy: -74.785118 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -17.856 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -221.721995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.721995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.721995 (E_RNA) where: Base-Base interactions energy: -147.306 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.033 local terms energy: -74.382923 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -17.960 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -119.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.171819 (E_RNA) where: Base-Base interactions energy: -60.376 where: short stacking energy: -22.691 Base-Backbone interact. energy: -0.443 local terms energy: -58.352095 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -3.528 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -107.958049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.958049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.958049 (E_RNA) where: Base-Base interactions energy: -43.006 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.461 local terms energy: -64.490434 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -86.417659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.417659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.417659 (E_RNA) where: Base-Base interactions energy: -24.784 where: short stacking energy: -19.603 Base-Backbone interact. energy: 0.155 local terms energy: -61.788751 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: 4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -83.797782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.797782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.797782 (E_RNA) where: Base-Base interactions energy: -29.148 where: short stacking energy: -9.038 Base-Backbone interact. energy: -1.345 local terms energy: -53.304958 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -9.219 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -86.130837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.130837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.130837 (E_RNA) where: Base-Base interactions energy: -26.442 where: short stacking energy: -22.996 Base-Backbone interact. energy: -0.705 local terms energy: -58.983537 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -14.678 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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -247.119552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.119552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.119552 (E_RNA) where: Base-Base interactions energy: -164.107 where: short stacking energy: -70.419 Base-Backbone interact. energy: -0.110 local terms energy: -82.902450 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -239.033491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.033491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.033491 (E_RNA) where: Base-Base interactions energy: -157.309 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.534 local terms energy: -81.191187 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -230.690783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.690783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.690783 (E_RNA) where: Base-Base interactions energy: -152.559 where: short stacking energy: -74.854 Base-Backbone interact. energy: -0.118 local terms energy: -78.014071 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -239.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.332889 (E_RNA) where: Base-Base interactions energy: -158.599 where: short stacking energy: -71.497 Base-Backbone interact. energy: -0.068 local terms energy: -80.665910 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -11.688 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -173.820642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.820642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.820642 (E_RNA) where: Base-Base interactions energy: -92.180 where: short stacking energy: -49.169 Base-Backbone interact. energy: -0.101 local terms energy: -81.540187 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -14.862 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -90.610527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.610527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.610527 (E_RNA) where: Base-Base interactions energy: -30.959 where: short stacking energy: -26.614 Base-Backbone interact. energy: -1.162 local terms energy: -58.489132 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -7.997 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -131.213406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.213406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.213406 (E_RNA) where: Base-Base interactions energy: -72.944 where: short stacking energy: -39.523 Base-Backbone interact. energy: 1.054 local terms energy: -59.323694 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -88.325305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.325305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.325305 (E_RNA) where: Base-Base interactions energy: -29.497 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.274 local terms energy: -58.553583 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -83.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.400723 (E_RNA) where: Base-Base interactions energy: -32.726 where: short stacking energy: -25.977 Base-Backbone interact. energy: -0.048 local terms energy: -50.626343 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -1.147 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -81.059301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.059301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.059301 (E_RNA) where: Base-Base interactions energy: -30.410 where: short stacking energy: -14.037 Base-Backbone interact. energy: -0.320 local terms energy: -50.329479 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: 7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -245.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.801029 (E_RNA) where: Base-Base interactions energy: -155.545 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.025 local terms energy: -90.231380 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -254.505616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.505616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.505616 (E_RNA) where: Base-Base interactions energy: -158.720 where: short stacking energy: -76.456 Base-Backbone interact. energy: 0.537 local terms energy: -96.322541 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -245.456694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.456694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.456694 (E_RNA) where: Base-Base interactions energy: -155.982 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.178 local terms energy: -89.296626 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -10.955 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: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -229.842359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.842359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.842359 (E_RNA) where: Base-Base interactions energy: -147.738 where: short stacking energy: -67.121 Base-Backbone interact. energy: 0.352 local terms energy: -82.456379 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -168.424384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.424384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.424384 (E_RNA) where: Base-Base interactions energy: -91.432 where: short stacking energy: -45.634 Base-Backbone interact. energy: 0.179 local terms energy: -77.171562 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -14.125 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -121.786894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.786894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.786894 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.004 local terms energy: -73.053074 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -158.612224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.612224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.612224 (E_RNA) where: Base-Base interactions energy: -88.940 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.214 local terms energy: -69.457823 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -99.296653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.296653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.296653 (E_RNA) where: Base-Base interactions energy: -41.519 where: short stacking energy: -29.797 Base-Backbone interact. energy: 0.010 local terms energy: -57.787913 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -7.275 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -88.563239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.563239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.563239 (E_RNA) where: Base-Base interactions energy: -39.117 where: short stacking energy: -14.772 Base-Backbone interact. energy: -1.154 local terms energy: -48.291724 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -7.807 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -82.553365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.553365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.553365 (E_RNA) where: Base-Base interactions energy: -20.967 where: short stacking energy: -14.992 Base-Backbone interact. energy: -0.590 local terms energy: -60.996286 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -243.792207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.792207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.792207 (E_RNA) where: Base-Base interactions energy: -154.749 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.050 local terms energy: -88.992883 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -13.928 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -252.164903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.164903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.164903 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.043 local terms energy: -88.488822 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.000 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -247.132715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.132715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.132715 (E_RNA) where: Base-Base interactions energy: -155.116 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.062 local terms energy: -91.954697 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -8.536 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -227.610569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.610569 (E_RNA) where: Base-Base interactions energy: -151.028 where: short stacking energy: -67.037 Base-Backbone interact. energy: 0.444 local terms energy: -77.027004 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -20.277 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: 105 Temperature: 1.100000 Total energy: -176.577789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.577789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.577789 (E_RNA) where: Base-Base interactions energy: -101.352 where: short stacking energy: -46.094 Base-Backbone interact. energy: -0.164 local terms energy: -75.062073 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -139.097871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.097871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.097871 (E_RNA) where: Base-Base interactions energy: -78.964 where: short stacking energy: -36.884 Base-Backbone interact. energy: -0.461 local terms energy: -59.673306 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -101.924147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.924147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.924147 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.828 local terms energy: -58.295383 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -10.770 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -86.172232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.172232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.172232 (E_RNA) where: Base-Base interactions energy: -27.786 where: short stacking energy: -14.935 Base-Backbone interact. energy: -0.984 local terms energy: -57.402535 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -91.781639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.781639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.781639 (E_RNA) where: Base-Base interactions energy: -26.383 where: short stacking energy: -26.383 Base-Backbone interact. energy: -0.012 local terms energy: -65.387388 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -77.867731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.867731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.867731 (E_RNA) where: Base-Base interactions energy: -33.888 where: short stacking energy: -26.264 Base-Backbone interact. energy: -0.390 local terms energy: -43.589925 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -250.530962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.530962 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.015 local terms energy: -85.759839 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -243.853383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.853383 (E_RNA) where: Base-Base interactions energy: -156.839 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.028 local terms energy: -86.986169 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -14.377 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -236.013390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.013390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.013390 (E_RNA) where: Base-Base interactions energy: -156.149 where: short stacking energy: -69.494 Base-Backbone interact. energy: -0.005 local terms energy: -79.859355 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -236.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.168143 (E_RNA) where: Base-Base interactions energy: -149.481 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.126 local terms energy: -86.561011 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -22.310 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -109.931442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.931442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.931442 (E_RNA) where: Base-Base interactions energy: -47.379 where: short stacking energy: -24.211 Base-Backbone interact. energy: -0.368 local terms energy: -62.184691 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -0.375 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: 106 Temperature: 1.150000 Total energy: -179.618806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.618806 (E_RNA) where: Base-Base interactions energy: -108.063 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.526 local terms energy: -71.030107 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -6.787 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: 106 Temperature: 1.200000 Total energy: -110.129955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.129955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.129955 (E_RNA) where: Base-Base interactions energy: -48.106 where: short stacking energy: -22.086 Base-Backbone interact. energy: -0.522 local terms energy: -61.502367 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -87.382123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.382123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.382123 (E_RNA) where: Base-Base interactions energy: -33.222 where: short stacking energy: -16.964 Base-Backbone interact. energy: -0.376 local terms energy: -53.783939 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -7.527 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -84.280822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.280822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.280822 (E_RNA) where: Base-Base interactions energy: -25.529 where: short stacking energy: -25.212 Base-Backbone interact. energy: -0.235 local terms energy: -58.517469 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -86.944225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.944225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.944225 (E_RNA) where: Base-Base interactions energy: -34.610 where: short stacking energy: -31.423 Base-Backbone interact. energy: -0.117 local terms energy: -52.217777 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: 2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -258.911917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.911917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.911917 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.004 local terms energy: -96.129014 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -247.414101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.414101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.414101 (E_RNA) where: Base-Base interactions energy: -153.067 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.008 local terms energy: -94.339100 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -239.979184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.979184 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.552 local terms energy: -75.738083 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -20.651 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -221.741314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.741314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.741314 (E_RNA) where: Base-Base interactions energy: -143.304 where: short stacking energy: -63.340 Base-Backbone interact. energy: -0.043 local terms energy: -78.394953 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -114.902532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.902532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.902532 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -39.935 Base-Backbone interact. energy: -0.095 local terms energy: -72.054193 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -182.338611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.338611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.338611 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -45.616 Base-Backbone interact. energy: 0.091 local terms energy: -72.818105 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -111.301068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.301068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.301068 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -45.589 Base-Backbone interact. energy: -0.158 local terms energy: -61.102163 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -92.226973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.226973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.226973 (E_RNA) where: Base-Base interactions energy: -34.551 where: short stacking energy: -30.427 Base-Backbone interact. energy: 0.132 local terms energy: -57.808170 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -98.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.387048 (E_RNA) where: Base-Base interactions energy: -48.139 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.262 local terms energy: -49.986696 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -77.595445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.595445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.595445 (E_RNA) where: Base-Base interactions energy: -21.399 where: short stacking energy: -16.591 Base-Backbone interact. energy: -0.082 local terms energy: -56.114758 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -259.624696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.624696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.624696 (E_RNA) where: Base-Base interactions energy: -167.522 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.002 local terms energy: -92.100562 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -24.112 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -262.150359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.150359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.150359 (E_RNA) where: Base-Base interactions energy: -164.590 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.017 local terms energy: -97.543055 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -259.056490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.056490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.056490 (E_RNA) where: Base-Base interactions energy: -168.289 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.404 local terms energy: -90.363432 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -14.167 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -226.385104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.385104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.385104 (E_RNA) where: Base-Base interactions energy: -152.555 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.183 local terms energy: -73.646873 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -7.299 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: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -178.688946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.688946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.688946 (E_RNA) where: Base-Base interactions energy: -99.566 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.250 local terms energy: -78.872436 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -121.845264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.845264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.845264 (E_RNA) where: Base-Base interactions energy: -51.975 where: short stacking energy: -32.954 Base-Backbone interact. energy: -0.009 local terms energy: -69.861787 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -105.041523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041523 (E_RNA) where: Base-Base interactions energy: -49.951 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.152 local terms energy: -54.938967 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -98.197253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.197253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.197253 (E_RNA) where: Base-Base interactions energy: -26.561 where: short stacking energy: -24.632 Base-Backbone interact. energy: 0.134 local terms energy: -71.770529 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -3.152 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -90.788295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.788295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.788295 (E_RNA) where: Base-Base interactions energy: -32.508 where: short stacking energy: -26.732 Base-Backbone interact. energy: -0.218 local terms energy: -58.062715 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -91.852272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.852272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.852272 (E_RNA) where: Base-Base interactions energy: -31.928 where: short stacking energy: -31.928 Base-Backbone interact. energy: -0.268 local terms energy: -59.656435 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -259.413629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.413629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.413629 (E_RNA) where: Base-Base interactions energy: -166.271 where: short stacking energy: -76.186 Base-Backbone interact. energy: -0.017 local terms energy: -93.125827 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -23.966 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -245.740335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.740335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.740335 (E_RNA) where: Base-Base interactions energy: -167.084 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.015 local terms energy: -78.641263 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -19.891 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: 109 Temperature: 1.000000 Total energy: -247.227184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.227184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.227184 (E_RNA) where: Base-Base interactions energy: -156.378 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.019 local terms energy: -90.830767 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -242.107722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.107722 (E_RNA) where: Base-Base interactions energy: -152.242 where: short stacking energy: -66.415 Base-Backbone interact. energy: -0.047 local terms energy: -89.818857 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -163.192346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.192346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.192346 (E_RNA) where: Base-Base interactions energy: -93.384 where: short stacking energy: -40.460 Base-Backbone interact. energy: 1.528 local terms energy: -71.336824 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -97.353385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.353385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.353385 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -36.575 Base-Backbone interact. energy: -0.044 local terms energy: -60.734516 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -99.113908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.113908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.113908 (E_RNA) where: Base-Base interactions energy: -39.901 where: short stacking energy: -31.949 Base-Backbone interact. energy: 0.569 local terms energy: -59.781713 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -11.496 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -97.733764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.733764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.733764 (E_RNA) where: Base-Base interactions energy: -38.483 where: short stacking energy: -31.739 Base-Backbone interact. energy: -0.107 local terms energy: -59.143907 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -94.587956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.587956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.587956 (E_RNA) where: Base-Base interactions energy: -40.404 where: short stacking energy: -27.892 Base-Backbone interact. energy: -1.329 local terms energy: -52.854533 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.962 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -94.877632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877632 (E_RNA) where: Base-Base interactions energy: -33.433 where: short stacking energy: -32.005 Base-Backbone interact. energy: -0.277 local terms energy: -61.167537 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -256.651156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.651156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.651156 (E_RNA) where: Base-Base interactions energy: -171.194 where: short stacking energy: -71.119 Base-Backbone interact. energy: -0.132 local terms energy: -85.325998 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -257.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.207895 (E_RNA) where: Base-Base interactions energy: -167.250 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.004 local terms energy: -89.954185 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -245.969629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.969629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.969629 (E_RNA) where: Base-Base interactions energy: -162.290 where: short stacking energy: -68.825 Base-Backbone interact. energy: 0.660 local terms energy: -84.339835 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -235.213974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213974 (E_RNA) where: Base-Base interactions energy: -151.980 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.046 local terms energy: -83.187297 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -13.025 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -176.780969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.780969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.780969 (E_RNA) where: Base-Base interactions energy: -100.762 where: short stacking energy: -57.264 Base-Backbone interact. energy: 1.248 local terms energy: -77.266885 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -110.315701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.315701 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -42.722 Base-Backbone interact. energy: -0.082 local terms energy: -67.468587 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -7.658 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -95.711642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.711642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.711642 (E_RNA) where: Base-Base interactions energy: -38.774 where: short stacking energy: -35.638 Base-Backbone interact. energy: -0.038 local terms energy: -56.900092 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -85.004923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.004923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.004923 (E_RNA) where: Base-Base interactions energy: -28.315 where: short stacking energy: -20.490 Base-Backbone interact. energy: -0.776 local terms energy: -55.914093 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.490 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -90.013380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.013380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.013380 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -30.213 Base-Backbone interact. energy: 0.533 local terms energy: -58.303751 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -83.003912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.003912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.003912 (E_RNA) where: Base-Base interactions energy: -19.285 where: short stacking energy: -14.935 Base-Backbone interact. energy: -0.889 local terms energy: -62.829315 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -0.751 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -259.267109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.267109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.267109 (E_RNA) where: Base-Base interactions energy: -173.183 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.011 local terms energy: -86.073779 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -254.775650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.775650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.775650 (E_RNA) where: Base-Base interactions energy: -170.130 where: short stacking energy: -77.879 Base-Backbone interact. energy: 0.236 local terms energy: -84.881376 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -246.892547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.892547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.892547 (E_RNA) where: Base-Base interactions energy: -157.590 where: short stacking energy: -76.694 Base-Backbone interact. energy: -0.006 local terms energy: -89.296847 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -10.382 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -235.686740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.686740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686740 (E_RNA) where: Base-Base interactions energy: -150.808 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.129 local terms energy: -84.749274 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -181.793294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.793294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.793294 (E_RNA) where: Base-Base interactions energy: -99.246 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.017 local terms energy: -82.530242 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -104.888040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.888040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.888040 (E_RNA) where: Base-Base interactions energy: -38.830 where: short stacking energy: -29.811 Base-Backbone interact. energy: -0.228 local terms energy: -65.829836 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -107.167777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.167777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.167777 (E_RNA) where: Base-Base interactions energy: -47.117 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.186 local terms energy: -59.864841 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -87.702025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.702025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.702025 (E_RNA) where: Base-Base interactions energy: -35.784 where: short stacking energy: -27.022 Base-Backbone interact. energy: -0.404 local terms energy: -51.513941 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -2.549 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -89.483462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.483462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.483462 (E_RNA) where: Base-Base interactions energy: -37.413 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.189 local terms energy: -51.881646 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -83.401985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401985 (E_RNA) where: Base-Base interactions energy: -29.556 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.170 local terms energy: -53.675472 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -261.674317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.674317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.674317 (E_RNA) where: Base-Base interactions energy: -171.109 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.047 local terms energy: -90.518973 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -23.632 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -255.205466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.205466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.205466 (E_RNA) where: Base-Base interactions energy: -161.247 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.027 local terms energy: -93.932232 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -15.443 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -238.633123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.633123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.633123 (E_RNA) where: Base-Base interactions energy: -158.149 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.054 local terms energy: -80.430200 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -235.004282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.004282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.004282 (E_RNA) where: Base-Base interactions energy: -149.202 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.419 local terms energy: -85.383616 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -163.549203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.549203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.549203 (E_RNA) where: Base-Base interactions energy: -93.612 where: short stacking energy: -35.657 Base-Backbone interact. energy: 1.636 local terms energy: -71.573363 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -8.414 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -108.691327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.691327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.691327 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.138 local terms energy: -65.345451 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -100.912483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.912483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.912483 (E_RNA) where: Base-Base interactions energy: -40.250 where: short stacking energy: -41.011 Base-Backbone interact. energy: 0.204 local terms energy: -60.865715 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -85.935857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.935857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.935857 (E_RNA) where: Base-Base interactions energy: -27.564 where: short stacking energy: -19.471 Base-Backbone interact. energy: -0.480 local terms energy: -57.892788 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -10.812 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -80.642506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.642506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.642506 (E_RNA) where: Base-Base interactions energy: -24.534 where: short stacking energy: -14.930 Base-Backbone interact. energy: -0.289 local terms energy: -55.819933 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -6.097 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -87.932107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.932107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.932107 (E_RNA) where: Base-Base interactions energy: -29.823 where: short stacking energy: -29.971 Base-Backbone interact. energy: -0.229 local terms energy: -57.880177 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -259.819396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.819396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.819396 (E_RNA) where: Base-Base interactions energy: -170.006 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.097 local terms energy: -89.716614 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -242.796545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.796545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.796545 (E_RNA) where: Base-Base interactions energy: -157.189 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.074 local terms energy: -85.534110 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -247.140314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.140314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.140314 (E_RNA) where: Base-Base interactions energy: -168.862 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.187 local terms energy: -78.091038 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -21.378 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -238.292272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.292272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.292272 (E_RNA) where: Base-Base interactions energy: -150.882 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.009 local terms energy: -87.401597 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -22.587 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -178.084154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.084154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.084154 (E_RNA) where: Base-Base interactions energy: -105.745 where: short stacking energy: -49.387 Base-Backbone interact. energy: -0.122 local terms energy: -72.216379 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -107.127773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.127773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127773 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.360 local terms energy: -64.427947 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -95.217215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.217215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.217215 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.716 local terms energy: -55.363416 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -1.615 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -81.309913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.309913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.309913 (E_RNA) where: Base-Base interactions energy: -21.451 where: short stacking energy: -19.833 Base-Backbone interact. energy: -0.297 local terms energy: -59.562237 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: 1.362 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -91.529204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.529204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.529204 (E_RNA) where: Base-Base interactions energy: -26.320 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.277 local terms energy: -64.933092 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -77.507068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.507068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.507068 (E_RNA) where: Base-Base interactions energy: -20.153 where: short stacking energy: -16.788 Base-Backbone interact. energy: -0.110 local terms energy: -57.244548 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -4.170 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -262.468715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.468715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.468715 (E_RNA) where: Base-Base interactions energy: -174.431 where: short stacking energy: -80.449 Base-Backbone interact. energy: 0.169 local terms energy: -88.207577 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -243.035229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.035229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.035229 (E_RNA) where: Base-Base interactions energy: -158.667 where: short stacking energy: -68.854 Base-Backbone interact. energy: -0.537 local terms energy: -83.831814 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -233.875491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.875491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.875491 (E_RNA) where: Base-Base interactions energy: -153.599 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.301 local terms energy: -79.975376 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -17.427 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -240.369274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.369274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.369274 (E_RNA) where: Base-Base interactions energy: -147.797 where: short stacking energy: -71.283 Base-Backbone interact. energy: -0.134 local terms energy: -92.439053 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -120.439472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.439472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.439472 (E_RNA) where: Base-Base interactions energy: -50.224 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.329 local terms energy: -69.886030 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -9.599 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -159.615225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.615225 (E_RNA) where: Base-Base interactions energy: -92.911 where: short stacking energy: -55.816 Base-Backbone interact. energy: 0.237 local terms energy: -66.941153 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -11.669 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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -126.360433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.360433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.360433 (E_RNA) where: Base-Base interactions energy: -61.741 where: short stacking energy: -41.153 Base-Backbone interact. energy: 0.200 local terms energy: -64.819698 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -90.581131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.581131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.581131 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.221 local terms energy: -51.555432 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -80.959489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.959489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.959489 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -17.092 Base-Backbone interact. energy: -0.664 local terms energy: -48.364942 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -80.103695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.103695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.103695 (E_RNA) where: Base-Base interactions energy: -29.977 where: short stacking energy: -25.287 Base-Backbone interact. energy: 2.293 local terms energy: -52.419762 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: 2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -261.729458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.729458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.729458 (E_RNA) where: Base-Base interactions energy: -172.278 where: short stacking energy: -73.625 Base-Backbone interact. energy: -0.002 local terms energy: -89.448956 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -226.470880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.470880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.470880 (E_RNA) where: Base-Base interactions energy: -148.317 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.177 local terms energy: -77.976832 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -252.745755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.745755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.745755 (E_RNA) where: Base-Base interactions energy: -162.898 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.125 local terms energy: -89.722250 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -12.832 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -224.133800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.133800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.133800 (E_RNA) where: Base-Base interactions energy: -141.363 where: short stacking energy: -68.955 Base-Backbone interact. energy: 0.352 local terms energy: -83.122669 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -109.628434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.628434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.628434 (E_RNA) where: Base-Base interactions energy: -45.861 where: short stacking energy: -35.740 Base-Backbone interact. energy: -0.181 local terms energy: -63.586842 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -108.386945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.386945 (E_RNA) where: Base-Base interactions energy: -53.752 where: short stacking energy: -48.019 Base-Backbone interact. energy: -0.123 local terms energy: -54.512148 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -128.715082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.715082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.715082 (E_RNA) where: Base-Base interactions energy: -69.960 where: short stacking energy: -32.042 Base-Backbone interact. energy: -0.457 local terms energy: -58.298478 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -98.566897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.566897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.566897 (E_RNA) where: Base-Base interactions energy: -49.278 where: short stacking energy: -22.237 Base-Backbone interact. energy: -0.130 local terms energy: -49.159293 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -85.117237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.117237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.117237 (E_RNA) where: Base-Base interactions energy: -22.280 where: short stacking energy: -19.971 Base-Backbone interact. energy: 0.801 local terms energy: -63.638315 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -13.694 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: 115 Temperature: 1.350000 Total energy: -79.741400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.741400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.741400 (E_RNA) where: Base-Base interactions energy: -26.161 where: short stacking energy: -23.465 Base-Backbone interact. energy: -1.486 local terms energy: -52.094029 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -260.762918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.762918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.762918 (E_RNA) where: Base-Base interactions energy: -163.635 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.222 local terms energy: -96.906076 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -237.297589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.297589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.297589 (E_RNA) where: Base-Base interactions energy: -155.411 where: short stacking energy: -69.937 Base-Backbone interact. energy: -0.429 local terms energy: -81.457454 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -237.789469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.789469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.789469 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -63.276 Base-Backbone interact. energy: -0.029 local terms energy: -85.025303 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -20.830 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -240.472174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.472174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.472174 (E_RNA) where: Base-Base interactions energy: -150.930 where: short stacking energy: -77.609 Base-Backbone interact. energy: -0.109 local terms energy: -89.433306 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -24.760 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -111.594179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.594179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.594179 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.263 local terms energy: -63.430963 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -6.798 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -98.100485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.100485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.100485 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.460 local terms energy: -63.435979 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -2.512 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -108.665676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.665676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.665676 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -33.469 Base-Backbone interact. energy: 0.452 local terms energy: -59.769417 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -89.277230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.277230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.277230 (E_RNA) where: Base-Base interactions energy: -31.670 where: short stacking energy: -22.306 Base-Backbone interact. energy: -0.207 local terms energy: -57.400950 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -6.899 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -91.204959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.204959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.204959 (E_RNA) where: Base-Base interactions energy: -32.179 where: short stacking energy: -22.549 Base-Backbone interact. energy: -1.444 local terms energy: -57.581457 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -9.523 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -81.116826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.116826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.116826 (E_RNA) where: Base-Base interactions energy: -29.882 where: short stacking energy: -26.679 Base-Backbone interact. energy: -0.698 local terms energy: -50.537090 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -8.471 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -260.195004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.195004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.195004 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -77.475 Base-Backbone interact. energy: 0.296 local terms energy: -91.437584 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -246.110656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.110656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.110656 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.205 local terms energy: -86.019901 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -232.252304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.252304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.252304 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.019 local terms energy: -83.427543 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -224.334604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.334604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.334604 (E_RNA) where: Base-Base interactions energy: -146.728 where: short stacking energy: -72.660 Base-Backbone interact. energy: 0.140 local terms energy: -77.746371 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -110.304982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.304982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304982 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.034 local terms energy: -67.750407 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -11.916 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -103.580840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.580840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.580840 (E_RNA) where: Base-Base interactions energy: -42.659 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.412 local terms energy: -60.509853 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -86.360749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.360749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.360749 (E_RNA) where: Base-Base interactions energy: -38.125 where: short stacking energy: -34.297 Base-Backbone interact. energy: 0.689 local terms energy: -48.924388 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -99.784063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.784063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.784063 (E_RNA) where: Base-Base interactions energy: -40.873 where: short stacking energy: -29.465 Base-Backbone interact. energy: -0.496 local terms energy: -58.415476 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -84.891948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.891948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.891948 (E_RNA) where: Base-Base interactions energy: -29.229 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.138 local terms energy: -55.524911 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -82.141307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.141307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.141307 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -22.096 Base-Backbone interact. energy: -0.836 local terms energy: -45.620233 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -3.587 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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -252.062677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.062677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.062677 (E_RNA) where: Base-Base interactions energy: -160.664 where: short stacking energy: -80.947 Base-Backbone interact. energy: -0.017 local terms energy: -91.381836 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -249.680043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680043 (E_RNA) where: Base-Base interactions energy: -167.665 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.094 local terms energy: -81.921341 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -241.850510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.850510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.850510 (E_RNA) where: Base-Base interactions energy: -158.699 where: short stacking energy: -81.046 Base-Backbone interact. energy: 0.159 local terms energy: -83.310461 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -226.366661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.366661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.366661 (E_RNA) where: Base-Base interactions energy: -143.374 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.050 local terms energy: -82.942524 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -103.599199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.599199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.599199 (E_RNA) where: Base-Base interactions energy: -41.120 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.020 local terms energy: -62.459364 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -12.183 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -101.062883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.062883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.062883 (E_RNA) where: Base-Base interactions energy: -22.796 where: short stacking energy: -20.468 Base-Backbone interact. energy: -0.303 local terms energy: -77.964262 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -99.850400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.850400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.850400 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.180 local terms energy: -64.198802 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -98.185861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.185861 (E_RNA) where: Base-Base interactions energy: -35.626 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.114 local terms energy: -62.445708 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -3.217 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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -89.295894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.295894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.295894 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -15.509 Base-Backbone interact. energy: -0.392 local terms energy: -51.595396 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: 4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -79.954284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.954284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.954284 (E_RNA) where: Base-Base interactions energy: -25.270 where: short stacking energy: -18.567 Base-Backbone interact. energy: 0.617 local terms energy: -55.301924 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -3.063 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -253.925537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.925537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.925537 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.003 local terms energy: -87.791405 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -5.213 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -253.840423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.840423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.840423 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -75.625 Base-Backbone interact. energy: -0.006 local terms energy: -88.742704 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -241.962272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.962272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.962272 (E_RNA) where: Base-Base interactions energy: -151.793 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.005 local terms energy: -90.164760 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -233.475378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.475378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.475378 (E_RNA) where: Base-Base interactions energy: -155.544 where: short stacking energy: -66.350 Base-Backbone interact. energy: 0.936 local terms energy: -78.867513 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -111.636141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.636141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.636141 (E_RNA) where: Base-Base interactions energy: -38.793 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.408 local terms energy: -72.435714 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -104.789777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.789777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.789777 (E_RNA) where: Base-Base interactions energy: -35.370 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.082 local terms energy: -69.337263 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -7.380 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -95.772927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.772927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.772927 (E_RNA) where: Base-Base interactions energy: -34.805 where: short stacking energy: -34.805 Base-Backbone interact. energy: -0.086 local terms energy: -60.881971 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -4.765 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -90.166982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.166982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.166982 (E_RNA) where: Base-Base interactions energy: -34.417 where: short stacking energy: -34.280 Base-Backbone interact. energy: 0.231 local terms energy: -55.981179 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -91.234228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.234228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.234228 (E_RNA) where: Base-Base interactions energy: -33.245 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.176 local terms energy: -57.813274 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -85.536118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.536118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.536118 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -23.693 Base-Backbone interact. energy: -0.853 local terms energy: -54.527775 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -257.378237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.378237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.378237 (E_RNA) where: Base-Base interactions energy: -165.864 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.044 local terms energy: -91.470763 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -12.307 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -250.297605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.297605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.297605 (E_RNA) where: Base-Base interactions energy: -158.040 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.414 local terms energy: -91.843399 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -246.503494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.503494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.503494 (E_RNA) where: Base-Base interactions energy: -162.457 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.006 local terms energy: -84.039939 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -24.096 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -233.204036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.204036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.204036 (E_RNA) where: Base-Base interactions energy: -151.481 where: short stacking energy: -68.605 Base-Backbone interact. energy: -0.048 local terms energy: -81.675208 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -108.392042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.392042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.392042 (E_RNA) where: Base-Base interactions energy: -38.235 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.061 local terms energy: -70.095807 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -92.623356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.623356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.623356 (E_RNA) where: Base-Base interactions energy: -35.313 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.123 local terms energy: -57.186936 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -108.450697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.450697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.450697 (E_RNA) where: Base-Base interactions energy: -46.673 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.122 local terms energy: -61.655891 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -86.103945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.103945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.103945 (E_RNA) where: Base-Base interactions energy: -25.484 where: short stacking energy: -25.484 Base-Backbone interact. energy: -0.112 local terms energy: -60.507976 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -4.266 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -95.359677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.359677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.359677 (E_RNA) where: Base-Base interactions energy: -28.063 where: short stacking energy: -19.310 Base-Backbone interact. energy: -0.200 local terms energy: -67.096654 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -85.151485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.151485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.151485 (E_RNA) where: Base-Base interactions energy: -28.949 where: short stacking energy: -24.997 Base-Backbone interact. energy: -0.326 local terms energy: -55.876127 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -9.633 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -258.350999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.350999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.350999 (E_RNA) where: Base-Base interactions energy: -165.171 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.007 local terms energy: -93.173108 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.051 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -250.366931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.366931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.366931 (E_RNA) where: Base-Base interactions energy: -161.363 where: short stacking energy: -73.819 Base-Backbone interact. energy: -0.144 local terms energy: -88.859883 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -249.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.321253 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.005 local terms energy: -91.601281 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -13.099 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -234.579684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579684 (E_RNA) where: Base-Base interactions energy: -153.866 where: short stacking energy: -54.079 Base-Backbone interact. energy: 1.142 local terms energy: -81.855691 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -102.906383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.906383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.906383 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -38.597 Base-Backbone interact. energy: -0.144 local terms energy: -58.955091 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -107.338416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.338416 (E_RNA) where: Base-Base interactions energy: -41.714 where: short stacking energy: -41.650 Base-Backbone interact. energy: -0.124 local terms energy: -65.500344 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -100.813250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.813250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.813250 (E_RNA) where: Base-Base interactions energy: -39.738 where: short stacking energy: -31.447 Base-Backbone interact. energy: -0.295 local terms energy: -60.780020 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -97.856226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.856226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.856226 (E_RNA) where: Base-Base interactions energy: -43.585 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.212 local terms energy: -54.059241 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -5.376 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -99.973072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.973072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973072 (E_RNA) where: Base-Base interactions energy: -54.806 where: short stacking energy: -30.476 Base-Backbone interact. energy: -0.055 local terms energy: -45.111544 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -82.600017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.600017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.600017 (E_RNA) where: Base-Base interactions energy: -29.244 where: short stacking energy: -27.148 Base-Backbone interact. energy: 0.228 local terms energy: -53.583514 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -268.928446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.928446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.928446 (E_RNA) where: Base-Base interactions energy: -173.807 where: short stacking energy: -84.982 Base-Backbone interact. energy: 0.124 local terms energy: -95.244529 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -13.354 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -254.364410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.364410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.364410 (E_RNA) where: Base-Base interactions energy: -163.541 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.014 local terms energy: -90.809321 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -14.958 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -244.488340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.488340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.488340 (E_RNA) where: Base-Base interactions energy: -154.964 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.269 local terms energy: -89.255212 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -14.168 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -237.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.294015 (E_RNA) where: Base-Base interactions energy: -155.218 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.188 local terms energy: -81.888081 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -135.754834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.754834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.754834 (E_RNA) where: Base-Base interactions energy: -71.434 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.190 local terms energy: -64.130686 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -9.600 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -98.237960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.237960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.237960 (E_RNA) where: Base-Base interactions energy: -39.170 where: short stacking energy: -21.107 Base-Backbone interact. energy: -0.480 local terms energy: -58.587373 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -3.917 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: 122 Temperature: 1.200000 Total energy: -101.341647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.341647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.341647 (E_RNA) where: Base-Base interactions energy: -36.401 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.209 local terms energy: -64.731863 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -100.374114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.374114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.374114 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.042 local terms energy: -54.804682 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -83.076222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.076222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.076222 (E_RNA) where: Base-Base interactions energy: -22.927 where: short stacking energy: -16.932 Base-Backbone interact. energy: -0.121 local terms energy: -60.028625 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -7.263 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -99.602522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.602522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.602522 (E_RNA) where: Base-Base interactions energy: -44.145 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.050 local terms energy: -55.408138 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -12.423 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -267.450132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.450132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.450132 (E_RNA) where: Base-Base interactions energy: -178.822 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.035 local terms energy: -88.592931 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -245.117077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.117077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.117077 (E_RNA) where: Base-Base interactions energy: -152.076 where: short stacking energy: -76.769 Base-Backbone interact. energy: -0.008 local terms energy: -93.033682 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -242.177928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.177928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.177928 (E_RNA) where: Base-Base interactions energy: -166.099 where: short stacking energy: -75.559 Base-Backbone interact. energy: -0.240 local terms energy: -75.839010 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -19.744 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -233.854352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.854352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.854352 (E_RNA) where: Base-Base interactions energy: -146.758 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.048 local terms energy: -87.048084 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -159.707986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.707986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.707986 (E_RNA) where: Base-Base interactions energy: -87.963 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.023 local terms energy: -71.721912 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -108.341936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.341936 (E_RNA) where: Base-Base interactions energy: -41.189 where: short stacking energy: -41.176 Base-Backbone interact. energy: 0.037 local terms energy: -67.190519 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -94.510735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.510735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.510735 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -34.852 Base-Backbone interact. energy: -0.197 local terms energy: -55.717375 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -4.503 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: 123 Temperature: 1.250000 Total energy: -93.114801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.114801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.114801 (E_RNA) where: Base-Base interactions energy: -30.161 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.292 local terms energy: -62.661520 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -89.780568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.780568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.780568 (E_RNA) where: Base-Base interactions energy: -27.316 where: short stacking energy: -27.316 Base-Backbone interact. energy: -0.199 local terms energy: -62.265595 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -77.278629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.278629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.278629 (E_RNA) where: Base-Base interactions energy: -31.400 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.128 local terms energy: -45.750578 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -266.093068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.093068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.093068 (E_RNA) where: Base-Base interactions energy: -168.529 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.083 local terms energy: -97.481340 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -11.059 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -249.313756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.313756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.313756 (E_RNA) where: Base-Base interactions energy: -156.977 where: short stacking energy: -76.550 Base-Backbone interact. energy: -0.008 local terms energy: -92.328257 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -239.346067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.346067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.346067 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.004 local terms energy: -86.178022 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -232.091275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.091275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.091275 (E_RNA) where: Base-Base interactions energy: -151.417 where: short stacking energy: -55.617 Base-Backbone interact. energy: -1.326 local terms energy: -79.348561 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -150.450505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.450505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.450505 (E_RNA) where: Base-Base interactions energy: -78.373 where: short stacking energy: -50.480 Base-Backbone interact. energy: -0.047 local terms energy: -72.030856 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -121.368915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.368915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.368915 (E_RNA) where: Base-Base interactions energy: -49.403 where: short stacking energy: -45.505 Base-Backbone interact. energy: 0.726 local terms energy: -72.691534 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -95.282164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.282164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.282164 (E_RNA) where: Base-Base interactions energy: -28.355 where: short stacking energy: -26.423 Base-Backbone interact. energy: -0.138 local terms energy: -66.788550 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -6.195 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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -89.502188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.502188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.502188 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -27.580 Base-Backbone interact. energy: 1.086 local terms energy: -52.369916 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -80.438096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.438096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.438096 (E_RNA) where: Base-Base interactions energy: -27.147 where: short stacking energy: -26.854 Base-Backbone interact. energy: -0.236 local terms energy: -53.054827 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -2.601 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -83.048885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.048885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.048885 (E_RNA) where: Base-Base interactions energy: -25.284 where: short stacking energy: -23.471 Base-Backbone interact. energy: 0.312 local terms energy: -58.077204 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -1.196 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: 125 Temperature: 0.900000 Total energy: -255.605694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.605694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.605694 (E_RNA) where: Base-Base interactions energy: -162.214 where: short stacking energy: -76.492 Base-Backbone interact. energy: -0.020 local terms energy: -93.371804 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -249.947825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.947825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.947825 (E_RNA) where: Base-Base interactions energy: -159.427 where: short stacking energy: -76.216 Base-Backbone interact. energy: -0.062 local terms energy: -90.458281 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -245.538573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.538573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.538573 (E_RNA) where: Base-Base interactions energy: -161.024 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.140 local terms energy: -84.374527 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -234.235679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.235679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.235679 (E_RNA) where: Base-Base interactions energy: -148.453 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.009 local terms energy: -85.774234 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.028 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -154.117894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.117894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.117894 (E_RNA) where: Base-Base interactions energy: -90.015 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.871 local terms energy: -63.232025 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -8.310 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -151.303739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303739 (E_RNA) where: Base-Base interactions energy: -77.691 where: short stacking energy: -47.297 Base-Backbone interact. energy: -0.697 local terms energy: -72.916148 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -10.369 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -111.289631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.289631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.289631 (E_RNA) where: Base-Base interactions energy: -59.252 where: short stacking energy: -37.878 Base-Backbone interact. energy: -0.689 local terms energy: -51.349334 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -5.861 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -100.605343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.605343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.605343 (E_RNA) where: Base-Base interactions energy: -40.662 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.058 local terms energy: -59.885212 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -89.119611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.119611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.119611 (E_RNA) where: Base-Base interactions energy: -30.761 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.162 local terms energy: -58.197011 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -79.760492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.760492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.760492 (E_RNA) where: Base-Base interactions energy: -20.974 where: short stacking energy: -20.427 Base-Backbone interact. energy: -0.100 local terms energy: -58.686519 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -258.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.679802 (E_RNA) where: Base-Base interactions energy: -165.292 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.098 local terms energy: -93.290528 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -253.621695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621695 (E_RNA) where: Base-Base interactions energy: -165.159 where: short stacking energy: -70.096 Base-Backbone interact. energy: -0.086 local terms energy: -88.376713 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -21.141 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: 126 Temperature: 1.000000 Total energy: -242.466771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466771 (E_RNA) where: Base-Base interactions energy: -149.031 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.248 local terms energy: -93.188541 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -238.836314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.836314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836314 (E_RNA) where: Base-Base interactions energy: -155.318 where: short stacking energy: -71.452 Base-Backbone interact. energy: 0.333 local terms energy: -83.850982 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -7.504 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -152.963085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.963085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.963085 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.028 local terms energy: -75.069578 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -109.638671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.638671 (E_RNA) where: Base-Base interactions energy: -44.984 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.154 local terms energy: -64.500849 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -102.628072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.628072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.628072 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -21.485 Base-Backbone interact. energy: -0.392 local terms energy: -57.040890 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -2.015 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -89.982003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.982003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.982003 (E_RNA) where: Base-Base interactions energy: -35.758 where: short stacking energy: -29.942 Base-Backbone interact. energy: -0.294 local terms energy: -53.929382 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -81.689237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.689237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.689237 (E_RNA) where: Base-Base interactions energy: -21.038 where: short stacking energy: -16.697 Base-Backbone interact. energy: -0.208 local terms energy: -60.443505 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -4.912 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: 126 Temperature: 1.350000 Total energy: -82.954844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.954844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.954844 (E_RNA) where: Base-Base interactions energy: -31.706 where: short stacking energy: -21.318 Base-Backbone interact. energy: 1.192 local terms energy: -52.440673 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -254.399914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.399914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.399914 (E_RNA) where: Base-Base interactions energy: -169.504 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.008 local terms energy: -84.887694 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -248.685379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.685379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.685379 (E_RNA) where: Base-Base interactions energy: -163.702 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.003 local terms energy: -84.980629 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -8.997 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -14.584 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -251.904294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.904294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.904294 (E_RNA) where: Base-Base interactions energy: -158.935 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.010 local terms energy: -92.959425 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -222.806450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.806450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.806450 (E_RNA) where: Base-Base interactions energy: -147.967 where: short stacking energy: -70.334 Base-Backbone interact. energy: -0.006 local terms energy: -74.833635 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -6.861 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -159.304151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.304151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.304151 (E_RNA) where: Base-Base interactions energy: -92.706 where: short stacking energy: -32.135 Base-Backbone interact. energy: 1.125 local terms energy: -67.724075 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -105.840140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.840140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.840140 (E_RNA) where: Base-Base interactions energy: -54.344 where: short stacking energy: -29.101 Base-Backbone interact. energy: -1.254 local terms energy: -50.242864 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -5.690 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -96.168416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.168416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.168416 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -26.658 Base-Backbone interact. energy: 0.359 local terms energy: -56.234313 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: 4.597 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -88.967802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.967802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.967802 (E_RNA) where: Base-Base interactions energy: -27.286 where: short stacking energy: -27.286 Base-Backbone interact. energy: 0.067 local terms energy: -61.748257 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -11.108 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -93.453330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.453330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.453330 (E_RNA) where: Base-Base interactions energy: -29.112 where: short stacking energy: -29.512 Base-Backbone interact. energy: -0.104 local terms energy: -64.237075 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -10.830 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -82.904887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.904887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.904887 (E_RNA) where: Base-Base interactions energy: -28.219 where: short stacking energy: -17.511 Base-Backbone interact. energy: -1.205 local terms energy: -53.481726 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: 5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -254.973354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.973354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.973354 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.000 local terms energy: -94.220475 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -12.154 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -254.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.621335 (E_RNA) where: Base-Base interactions energy: -160.945 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.003 local terms energy: -93.673174 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -25.585 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -247.554170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.554170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.554170 (E_RNA) where: Base-Base interactions energy: -158.096 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.231 local terms energy: -89.227342 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -9.378 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -260.665730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.665730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.665730 (E_RNA) where: Base-Base interactions energy: -168.601 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.001 local terms energy: -92.063983 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.411 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -163.121393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.121393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.121393 (E_RNA) where: Base-Base interactions energy: -88.191 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.648 local terms energy: -74.282082 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -12.838 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -106.656103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.656103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.656103 (E_RNA) where: Base-Base interactions energy: -35.621 where: short stacking energy: -32.461 Base-Backbone interact. energy: -0.382 local terms energy: -70.653798 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -7.442 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: 128 Temperature: 1.200000 Total energy: -98.010879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.010879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.010879 (E_RNA) where: Base-Base interactions energy: -40.212 where: short stacking energy: -32.418 Base-Backbone interact. energy: -0.171 local terms energy: -57.628313 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -89.667972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.667972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.667972 (E_RNA) where: Base-Base interactions energy: -27.938 where: short stacking energy: -27.761 Base-Backbone interact. energy: -0.176 local terms energy: -61.553983 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -93.200527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.200527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.200527 (E_RNA) where: Base-Base interactions energy: -37.045 where: short stacking energy: -23.130 Base-Backbone interact. energy: 0.895 local terms energy: -57.050953 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -84.876225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.876225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.876225 (E_RNA) where: Base-Base interactions energy: -27.303 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.245 local terms energy: -57.328183 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: 0.349 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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -255.078130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.078130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.078130 (E_RNA) where: Base-Base interactions energy: -163.709 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.003 local terms energy: -91.366312 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -248.821787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.821787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.821787 (E_RNA) where: Base-Base interactions energy: -153.783 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.095 local terms energy: -94.943068 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -249.122698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.122698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.122698 (E_RNA) where: Base-Base interactions energy: -168.334 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.004 local terms energy: -80.785130 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -246.952996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.952996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.952996 (E_RNA) where: Base-Base interactions energy: -155.029 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.001 local terms energy: -91.922316 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -115.809982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.809982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.809982 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -21.254 Base-Backbone interact. energy: -0.340 local terms energy: -66.419966 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -116.091145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.091145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.091145 (E_RNA) where: Base-Base interactions energy: -57.562 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.080 local terms energy: -58.448666 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -94.080343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.080343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.080343 (E_RNA) where: Base-Base interactions energy: -37.961 where: short stacking energy: -25.923 Base-Backbone interact. energy: 1.725 local terms energy: -57.844436 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -106.297551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.297551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.297551 (E_RNA) where: Base-Base interactions energy: -41.166 where: short stacking energy: -31.353 Base-Backbone interact. energy: -1.461 local terms energy: -63.670925 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -84.985582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.985582 (E_RNA) where: Base-Base interactions energy: -22.032 where: short stacking energy: -21.985 Base-Backbone interact. energy: -0.458 local terms energy: -62.495625 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: 0.547 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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -88.634908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.634908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.634908 (E_RNA) where: Base-Base interactions energy: -30.792 where: short stacking energy: -23.017 Base-Backbone interact. energy: 0.262 local terms energy: -58.105831 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -258.569155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.569155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.569155 (E_RNA) where: Base-Base interactions energy: -166.854 where: short stacking energy: -82.829 Base-Backbone interact. energy: 0.337 local terms energy: -92.052994 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -255.528548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.528548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.528548 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -70.604 Base-Backbone interact. energy: -0.024 local terms energy: -98.343608 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -246.826148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.826148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.826148 (E_RNA) where: Base-Base interactions energy: -161.440 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.032 local terms energy: -85.354253 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -238.848826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.848826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.848826 (E_RNA) where: Base-Base interactions energy: -154.340 where: short stacking energy: -71.077 Base-Backbone interact. energy: -0.039 local terms energy: -84.469696 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -154.544953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.544953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.544953 (E_RNA) where: Base-Base interactions energy: -87.371 where: short stacking energy: -44.975 Base-Backbone interact. energy: -0.288 local terms energy: -66.885898 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -11.135 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -101.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.650361 (E_RNA) where: Base-Base interactions energy: -43.191 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.076 local terms energy: -58.383738 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -1.155 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -94.432278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.432278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.432278 (E_RNA) where: Base-Base interactions energy: -38.333 where: short stacking energy: -27.792 Base-Backbone interact. energy: -0.842 local terms energy: -55.257542 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -93.075236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.075236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.075236 (E_RNA) where: Base-Base interactions energy: -30.849 where: short stacking energy: -29.281 Base-Backbone interact. energy: 0.311 local terms energy: -62.537287 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -77.468020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.468020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.468020 (E_RNA) where: Base-Base interactions energy: -28.984 where: short stacking energy: -25.391 Base-Backbone interact. energy: 2.613 local terms energy: -51.096726 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -88.809563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.809563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.809563 (E_RNA) where: Base-Base interactions energy: -28.634 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.094 local terms energy: -60.081881 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -250.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.505281 (E_RNA) where: Base-Base interactions energy: -155.102 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.122 local terms energy: -95.280982 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -250.611510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.611510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.611510 (E_RNA) where: Base-Base interactions energy: -156.497 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.034 local terms energy: -94.080254 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -250.652799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.652799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.652799 (E_RNA) where: Base-Base interactions energy: -168.390 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.001 local terms energy: -82.262065 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -23.125 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -246.750108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.750108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.750108 (E_RNA) where: Base-Base interactions energy: -157.852 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.009 local terms energy: -88.888645 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -23.968 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -153.037424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.037424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.037424 (E_RNA) where: Base-Base interactions energy: -91.791 where: short stacking energy: -44.667 Base-Backbone interact. energy: -0.559 local terms energy: -60.687958 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -5.219 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: 131 Temperature: 1.150000 Total energy: -95.153111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.153111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.153111 (E_RNA) where: Base-Base interactions energy: -25.716 where: short stacking energy: -23.602 Base-Backbone interact. energy: -0.122 local terms energy: -69.315514 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -9.350 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -99.126021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.126021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.126021 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -29.924 Base-Backbone interact. energy: -2.209 local terms energy: -61.201361 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -5.073 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -90.972465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.972465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.972465 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.185 local terms energy: -54.666351 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -83.497443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.497443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.497443 (E_RNA) where: Base-Base interactions energy: -26.137 where: short stacking energy: -24.494 Base-Backbone interact. energy: -0.095 local terms energy: -57.265866 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -86.395460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.395460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.395460 (E_RNA) where: Base-Base interactions energy: -28.473 where: short stacking energy: -25.704 Base-Backbone interact. energy: 1.633 local terms energy: -59.554919 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -252.820678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.820678 (E_RNA) where: Base-Base interactions energy: -159.876 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.022 local terms energy: -92.922391 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -14.666 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -253.785107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.785107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.785107 (E_RNA) where: Base-Base interactions energy: -161.268 where: short stacking energy: -73.672 Base-Backbone interact. energy: -0.008 local terms energy: -92.508208 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -254.895044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.895044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.895044 (E_RNA) where: Base-Base interactions energy: -160.520 where: short stacking energy: -75.691 Base-Backbone interact. energy: -0.585 local terms energy: -93.790492 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -237.301472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.301472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.301472 (E_RNA) where: Base-Base interactions energy: -150.643 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.037 local terms energy: -86.621520 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -13.536 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -174.086994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.086994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.086994 (E_RNA) where: Base-Base interactions energy: -100.796 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.489 local terms energy: -72.801691 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -108.194503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.194503 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -35.230 Base-Backbone interact. energy: -1.143 local terms energy: -64.250642 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -100.424398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.424398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.424398 (E_RNA) where: Base-Base interactions energy: -38.586 where: short stacking energy: -32.176 Base-Backbone interact. energy: -0.533 local terms energy: -61.306156 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -10.750 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -86.127351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.127351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.127351 (E_RNA) where: Base-Base interactions energy: -25.527 where: short stacking energy: -24.643 Base-Backbone interact. energy: -0.277 local terms energy: -60.322700 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.250 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -109.042480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.042480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.042480 (E_RNA) where: Base-Base interactions energy: -46.296 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.026 local terms energy: -62.720161 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -8.092 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: 132 Temperature: 1.350000 Total energy: -84.560961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.560961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.560961 (E_RNA) where: Base-Base interactions energy: -31.791 where: short stacking energy: -19.271 Base-Backbone interact. energy: -0.755 local terms energy: -52.014553 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -0.801 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -251.424378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.424378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.424378 (E_RNA) where: Base-Base interactions energy: -162.214 where: short stacking energy: -72.812 Base-Backbone interact. energy: -0.039 local terms energy: -89.171522 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -257.399514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.399514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.399514 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -79.601 Base-Backbone interact. energy: -0.041 local terms energy: -92.020937 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -252.449175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.449175 (E_RNA) where: Base-Base interactions energy: -167.521 where: short stacking energy: -80.971 Base-Backbone interact. energy: 0.916 local terms energy: -85.843794 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -11.088 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -234.223370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.223370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223370 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.068 local terms energy: -73.656332 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -9.674 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -191.750806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.750806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.750806 (E_RNA) where: Base-Base interactions energy: -124.105 where: short stacking energy: -48.384 Base-Backbone interact. energy: 2.417 local terms energy: -70.062693 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -11.412 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -114.954154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.954154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.954154 (E_RNA) where: Base-Base interactions energy: -47.976 where: short stacking energy: -38.762 Base-Backbone interact. energy: -0.555 local terms energy: -66.422902 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -10.215 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -110.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.121087 (E_RNA) where: Base-Base interactions energy: -49.839 where: short stacking energy: -37.682 Base-Backbone interact. energy: -0.734 local terms energy: -59.548572 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -93.698746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.698746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.698746 (E_RNA) where: Base-Base interactions energy: -30.968 where: short stacking energy: -30.968 Base-Backbone interact. energy: -0.094 local terms energy: -62.636697 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -6.444 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: 133 Temperature: 1.300000 Total energy: -80.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.479289 (E_RNA) where: Base-Base interactions energy: -19.923 where: short stacking energy: -18.002 Base-Backbone interact. energy: -1.165 local terms energy: -59.391268 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -3.959 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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -87.664822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.664822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.664822 (E_RNA) where: Base-Base interactions energy: -28.752 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.164 local terms energy: -58.749125 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -3.840 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -255.569569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.569569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.569569 (E_RNA) where: Base-Base interactions energy: -161.990 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.330 local terms energy: -93.248828 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -253.055260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.055260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055260 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -73.916 Base-Backbone interact. energy: -0.131 local terms energy: -93.674309 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -24.529 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -254.652720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.652720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.652720 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.037 local terms energy: -86.204340 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -25.065 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -239.839338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.839338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.839338 (E_RNA) where: Base-Base interactions energy: -153.695 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.003 local terms energy: -86.141849 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -187.785960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.785960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.785960 (E_RNA) where: Base-Base interactions energy: -110.695 where: short stacking energy: -51.930 Base-Backbone interact. energy: -0.486 local terms energy: -76.604818 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -128.978813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.978813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.978813 (E_RNA) where: Base-Base interactions energy: -80.866 where: short stacking energy: -40.185 Base-Backbone interact. energy: 0.011 local terms energy: -48.123822 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: 2.249 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -94.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.815887 (E_RNA) where: Base-Base interactions energy: -35.626 where: short stacking energy: -35.359 Base-Backbone interact. energy: 0.371 local terms energy: -59.561106 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -93.290278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.290278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.290278 (E_RNA) where: Base-Base interactions energy: -26.185 where: short stacking energy: -21.302 Base-Backbone interact. energy: 0.063 local terms energy: -67.168259 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -89.440807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.440807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.440807 (E_RNA) where: Base-Base interactions energy: -38.052 where: short stacking energy: -17.174 Base-Backbone interact. energy: -0.117 local terms energy: -51.271612 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -8.962 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -79.240826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.240826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.240826 (E_RNA) where: Base-Base interactions energy: -28.304 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.320 local terms energy: -50.617090 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: 1.828 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -257.299457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.299457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.299457 (E_RNA) where: Base-Base interactions energy: -170.339 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.054 local terms energy: -86.906563 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -23.244 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: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -255.170844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.170844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.170844 (E_RNA) where: Base-Base interactions energy: -165.189 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.087 local terms energy: -89.895149 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -251.359394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.359394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.359394 (E_RNA) where: Base-Base interactions energy: -162.455 where: short stacking energy: -82.493 Base-Backbone interact. energy: -0.087 local terms energy: -88.817876 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -245.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.067441 (E_RNA) where: Base-Base interactions energy: -153.060 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.004 local terms energy: -92.003875 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -191.319997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.319997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.319997 (E_RNA) where: Base-Base interactions energy: -111.435 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.060 local terms energy: -79.825022 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -145.869580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.869580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.869580 (E_RNA) where: Base-Base interactions energy: -82.454 where: short stacking energy: -42.803 Base-Backbone interact. energy: -0.255 local terms energy: -63.160063 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -85.936520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.936520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.936520 (E_RNA) where: Base-Base interactions energy: -27.329 where: short stacking energy: -26.615 Base-Backbone interact. energy: -0.262 local terms energy: -58.344705 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -0.050 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -92.634082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.634082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634082 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -30.390 Base-Backbone interact. energy: 0.552 local terms energy: -54.263483 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -2.909 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -95.254765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.254765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.254765 (E_RNA) where: Base-Base interactions energy: -35.019 where: short stacking energy: -34.947 Base-Backbone interact. energy: -0.950 local terms energy: -59.286349 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -95.240231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.240231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.240231 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -13.913 Base-Backbone interact. energy: 1.576 local terms energy: -57.604993 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -257.372595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.372595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.372595 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -71.515 Base-Backbone interact. energy: -0.009 local terms energy: -98.815079 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -248.984536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.984536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.984536 (E_RNA) where: Base-Base interactions energy: -162.443 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.001 local terms energy: -86.541242 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -21.031 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: 136 Temperature: 1.000000 Total energy: -244.050980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.050980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.050980 (E_RNA) where: Base-Base interactions energy: -153.464 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.151 local terms energy: -90.435331 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -235.835675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.835675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.835675 (E_RNA) where: Base-Base interactions energy: -147.662 where: short stacking energy: -69.557 Base-Backbone interact. energy: -0.006 local terms energy: -88.167293 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -194.105105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.105105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.105105 (E_RNA) where: Base-Base interactions energy: -118.346 where: short stacking energy: -66.562 Base-Backbone interact. energy: -0.112 local terms energy: -75.646924 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -132.070416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.070416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.070416 (E_RNA) where: Base-Base interactions energy: -72.286 where: short stacking energy: -35.987 Base-Backbone interact. energy: 1.073 local terms energy: -60.857021 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -11.622 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -91.759348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.759348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.759348 (E_RNA) where: Base-Base interactions energy: -31.034 where: short stacking energy: -29.708 Base-Backbone interact. energy: -0.417 local terms energy: -60.308827 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -97.724415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.724415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.724415 (E_RNA) where: Base-Base interactions energy: -33.276 where: short stacking energy: -27.392 Base-Backbone interact. energy: -0.164 local terms energy: -64.284264 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -10.501 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -94.021568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.021568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.021568 (E_RNA) where: Base-Base interactions energy: -31.778 where: short stacking energy: -27.385 Base-Backbone interact. energy: 0.403 local terms energy: -62.646331 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -79.254242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.254242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.254242 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -25.456 Base-Backbone interact. energy: -0.272 local terms energy: -52.985376 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: 5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -252.216125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.216125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.216125 (E_RNA) where: Base-Base interactions energy: -164.922 where: short stacking energy: -79.573 Base-Backbone interact. energy: -0.018 local terms energy: -87.275856 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -23.139 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -249.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.022766 (E_RNA) where: Base-Base interactions energy: -156.154 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.148 local terms energy: -92.720881 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -239.461279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.461279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.461279 (E_RNA) where: Base-Base interactions energy: -157.310 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.012 local terms energy: -82.140072 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -246.914428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.914428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.914428 (E_RNA) where: Base-Base interactions energy: -160.917 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.002 local terms energy: -85.995583 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -189.076292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.076292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.076292 (E_RNA) where: Base-Base interactions energy: -109.295 where: short stacking energy: -53.395 Base-Backbone interact. energy: -2.659 local terms energy: -77.122859 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -18.717 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: 137 Temperature: 1.150000 Total energy: -114.141614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.141614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.141614 (E_RNA) where: Base-Base interactions energy: -48.341 where: short stacking energy: -46.223 Base-Backbone interact. energy: -0.136 local terms energy: -65.664166 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -115.983141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.983141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.983141 (E_RNA) where: Base-Base interactions energy: -61.951 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.202 local terms energy: -53.830328 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -3.966 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -106.404342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.404342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.404342 (E_RNA) where: Base-Base interactions energy: -41.642 where: short stacking energy: -26.645 Base-Backbone interact. energy: -0.386 local terms energy: -64.375927 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -83.576897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.576897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.576897 (E_RNA) where: Base-Base interactions energy: -30.997 where: short stacking energy: -23.275 Base-Backbone interact. energy: -0.333 local terms energy: -52.246790 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -3.160 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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -83.400297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.400297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.400297 (E_RNA) where: Base-Base interactions energy: -29.339 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.097 local terms energy: -53.964245 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -265.625523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.625523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.625523 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.015 local terms energy: -93.409695 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -7.278 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -245.568764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.568764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.568764 (E_RNA) where: Base-Base interactions energy: -154.493 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.002 local terms energy: -91.073953 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -243.549091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.549091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.549091 (E_RNA) where: Base-Base interactions energy: -156.671 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.053 local terms energy: -86.824164 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -232.237631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.237631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.237631 (E_RNA) where: Base-Base interactions energy: -148.923 where: short stacking energy: -63.401 Base-Backbone interact. energy: -0.102 local terms energy: -83.212985 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -21.455 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -196.152199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.152199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.152199 (E_RNA) where: Base-Base interactions energy: -119.137 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.124 local terms energy: -76.891255 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -112.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.007262 (E_RNA) where: Base-Base interactions energy: -41.477 where: short stacking energy: -40.063 Base-Backbone interact. energy: -0.131 local terms energy: -70.398962 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -114.039413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.039413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.039413 (E_RNA) where: Base-Base interactions energy: -53.430 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.141 local terms energy: -60.468627 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -88.743446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.743446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.743446 (E_RNA) where: Base-Base interactions energy: -30.583 where: short stacking energy: -19.600 Base-Backbone interact. energy: -0.199 local terms energy: -57.961729 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -92.320106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.320106 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.537 local terms energy: -59.901381 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -4.307 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -85.469583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.469583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.469583 (E_RNA) where: Base-Base interactions energy: -28.319 where: short stacking energy: -28.792 Base-Backbone interact. energy: 0.937 local terms energy: -58.087295 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -264.540104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.540104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.540104 (E_RNA) where: Base-Base interactions energy: -171.160 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.003 local terms energy: -93.376364 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -241.467641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.467641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.467641 (E_RNA) where: Base-Base interactions energy: -153.902 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.092 local terms energy: -87.474119 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -241.918541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.918541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.918541 (E_RNA) where: Base-Base interactions energy: -159.656 where: short stacking energy: -75.302 Base-Backbone interact. energy: -0.003 local terms energy: -82.260052 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -22.153 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -196.063361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.063361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.063361 (E_RNA) where: Base-Base interactions energy: -119.040 where: short stacking energy: -57.598 Base-Backbone interact. energy: 0.957 local terms energy: -77.979947 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -17.256 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -232.018099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.018099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.018099 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -73.534 Base-Backbone interact. energy: 0.631 local terms energy: -76.563084 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -21.838 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: 139 Temperature: 1.150000 Total energy: -103.593203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.593203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.593203 (E_RNA) where: Base-Base interactions energy: -41.522 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.137 local terms energy: -61.934314 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -5.605 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -106.773053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.773053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.773053 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.847 local terms energy: -65.461958 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -90.869370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.869370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.869370 (E_RNA) where: Base-Base interactions energy: -30.947 where: short stacking energy: -19.716 Base-Backbone interact. energy: -0.407 local terms energy: -59.514527 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: 3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -82.741282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.741282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.741282 (E_RNA) where: Base-Base interactions energy: -26.551 where: short stacking energy: -24.667 Base-Backbone interact. energy: 0.313 local terms energy: -56.503703 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -88.001612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.001612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.001612 (E_RNA) where: Base-Base interactions energy: -30.537 where: short stacking energy: -30.537 Base-Backbone interact. energy: -0.666 local terms energy: -56.798575 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -245.404825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.404825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.404825 (E_RNA) where: Base-Base interactions energy: -153.607 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.267 local terms energy: -91.530862 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -264.120536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120536 (E_RNA) where: Base-Base interactions energy: -171.208 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.003 local terms energy: -92.910145 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -243.255521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.255521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.255521 (E_RNA) where: Base-Base interactions energy: -152.878 where: short stacking energy: -70.436 Base-Backbone interact. energy: -0.001 local terms energy: -90.376418 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.800 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -191.672458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.672458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.672458 (E_RNA) where: Base-Base interactions energy: -117.016 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.068 local terms energy: -74.588276 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -16.682 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -230.672233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.672233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.672233 (E_RNA) where: Base-Base interactions energy: -149.622 where: short stacking energy: -70.967 Base-Backbone interact. energy: -0.175 local terms energy: -80.874832 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -112.487356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.487356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.487356 (E_RNA) where: Base-Base interactions energy: -54.977 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.106 local terms energy: -57.403696 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -6.757 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -91.556639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.556639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.556639 (E_RNA) where: Base-Base interactions energy: -27.478 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.075 local terms energy: -64.003602 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -110.987951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.987951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.987951 (E_RNA) where: Base-Base interactions energy: -52.495 where: short stacking energy: -27.000 Base-Backbone interact. energy: -0.073 local terms energy: -58.419647 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -5.096 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -85.728498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.728498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.728498 (E_RNA) where: Base-Base interactions energy: -31.391 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.429 local terms energy: -53.908584 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -76.618256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.618256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.618256 (E_RNA) where: Base-Base interactions energy: -31.097 where: short stacking energy: -21.438 Base-Backbone interact. energy: -0.374 local terms energy: -45.147025 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -252.660679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.660679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.660679 (E_RNA) where: Base-Base interactions energy: -164.303 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.010 local terms energy: -88.347881 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -247.241247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.241247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.241247 (E_RNA) where: Base-Base interactions energy: -156.731 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.027 local terms energy: -90.482654 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -249.417652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.417652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.417652 (E_RNA) where: Base-Base interactions energy: -162.356 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.088 local terms energy: -86.973747 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -25.621 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -234.012808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.012808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.012808 (E_RNA) where: Base-Base interactions energy: -156.411 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.751 local terms energy: -76.850402 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -17.535 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: 141 Temperature: 1.100000 Total energy: -196.702827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.702827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.702827 (E_RNA) where: Base-Base interactions energy: -120.938 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.172 local terms energy: -75.592872 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -13.412 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: 141 Temperature: 1.150000 Total energy: -109.016815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016815 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -32.411 Base-Backbone interact. energy: -0.006 local terms energy: -71.915556 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -7.596 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -99.889596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.889596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.889596 (E_RNA) where: Base-Base interactions energy: -39.348 where: short stacking energy: -39.348 Base-Backbone interact. energy: -0.171 local terms energy: -60.369882 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -7.338 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -103.843071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.843071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.843071 (E_RNA) where: Base-Base interactions energy: -42.439 where: short stacking energy: -25.591 Base-Backbone interact. energy: -0.160 local terms energy: -61.243655 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -9.261 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -87.829278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.829278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.829278 (E_RNA) where: Base-Base interactions energy: -28.358 where: short stacking energy: -10.428 Base-Backbone interact. energy: -0.256 local terms energy: -59.214546 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -83.395912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.395912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.395912 (E_RNA) where: Base-Base interactions energy: -28.321 where: short stacking energy: -25.553 Base-Backbone interact. energy: -0.694 local terms energy: -54.380906 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: 0.846 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -254.472082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.472082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.472082 (E_RNA) where: Base-Base interactions energy: -159.567 where: short stacking energy: -75.160 Base-Backbone interact. energy: 1.115 local terms energy: -96.020599 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -25.837 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -252.351860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.351860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.351860 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -77.316 Base-Backbone interact. energy: -0.134 local terms energy: -89.831798 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -236.478697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.478697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.478697 (E_RNA) where: Base-Base interactions energy: -150.004 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.033 local terms energy: -86.441693 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -246.083277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.083277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.083277 (E_RNA) where: Base-Base interactions energy: -156.254 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.056 local terms energy: -89.772642 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -176.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520571 (E_RNA) where: Base-Base interactions energy: -103.542 where: short stacking energy: -54.588 Base-Backbone interact. energy: -0.201 local terms energy: -72.778016 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -102.016560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.016560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.016560 (E_RNA) where: Base-Base interactions energy: -31.559 where: short stacking energy: -31.559 Base-Backbone interact. energy: 1.138 local terms energy: -71.595472 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -107.439774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.439774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439774 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.303 local terms energy: -61.491916 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -104.730952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730952 (E_RNA) where: Base-Base interactions energy: -45.590 where: short stacking energy: -35.452 Base-Backbone interact. energy: 4.097 local terms energy: -63.237305 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -85.628723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.628723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.628723 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.209 local terms energy: -52.042863 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -95.387209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.387209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.387209 (E_RNA) where: Base-Base interactions energy: -36.830 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.085 local terms energy: -58.471960 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -251.663026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.663026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.663026 (E_RNA) where: Base-Base interactions energy: -159.586 where: short stacking energy: -78.742 Base-Backbone interact. energy: -0.022 local terms energy: -92.054919 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -251.104962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.104962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.104962 (E_RNA) where: Base-Base interactions energy: -159.316 where: short stacking energy: -75.545 Base-Backbone interact. energy: 0.102 local terms energy: -91.890761 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -244.378020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.378020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.378020 (E_RNA) where: Base-Base interactions energy: -152.688 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.126 local terms energy: -91.563399 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -236.252818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.252818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.252818 (E_RNA) where: Base-Base interactions energy: -153.949 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.029 local terms energy: -82.275187 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -21.035 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: 143 Temperature: 1.100000 Total energy: -174.960112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.960112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.960112 (E_RNA) where: Base-Base interactions energy: -98.241 where: short stacking energy: -46.273 Base-Backbone interact. energy: -0.254 local terms energy: -76.465518 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -97.497997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.497997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.497997 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.833 local terms energy: -60.875143 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -87.523398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.523398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.523398 (E_RNA) where: Base-Base interactions energy: -29.225 where: short stacking energy: -29.225 Base-Backbone interact. energy: 0.088 local terms energy: -58.386068 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -97.274809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.274809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.274809 (E_RNA) where: Base-Base interactions energy: -30.870 where: short stacking energy: -30.870 Base-Backbone interact. energy: -0.230 local terms energy: -66.174582 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -91.428557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428557 (E_RNA) where: Base-Base interactions energy: -31.737 where: short stacking energy: -27.880 Base-Backbone interact. energy: -0.191 local terms energy: -59.500076 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -81.934973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.934973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.934973 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -16.982 Base-Backbone interact. energy: -0.102 local terms energy: -48.908210 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: 6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -253.901297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.901297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.901297 (E_RNA) where: Base-Base interactions energy: -163.777 where: short stacking energy: -80.118 Base-Backbone interact. energy: -0.026 local terms energy: -90.098497 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -11.705 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -252.201365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.201365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.201365 (E_RNA) where: Base-Base interactions energy: -164.999 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.013 local terms energy: -87.189499 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -15.239 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -243.495756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.495756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.495756 (E_RNA) where: Base-Base interactions energy: -165.198 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.004 local terms energy: -78.294079 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -24.503 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -242.663081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.663081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.663081 (E_RNA) where: Base-Base interactions energy: -150.438 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.006 local terms energy: -92.219698 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -113.630571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.630571 (E_RNA) where: Base-Base interactions energy: -45.478 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.182 local terms energy: -67.969958 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -185.099944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.099944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.099944 (E_RNA) where: Base-Base interactions energy: -112.255 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.575 local terms energy: -72.269878 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -96.141835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.141835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.141835 (E_RNA) where: Base-Base interactions energy: -29.088 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.175 local terms energy: -66.878343 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -88.632084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.632084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.632084 (E_RNA) where: Base-Base interactions energy: -29.463 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.225 local terms energy: -58.944035 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -13.547 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -84.690373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.690373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.690373 (E_RNA) where: Base-Base interactions energy: -32.327 where: short stacking energy: -22.839 Base-Backbone interact. energy: 0.148 local terms energy: -52.510849 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: 2.276 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: 144 Temperature: 1.350000 Total energy: -82.862815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.862815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.862815 (E_RNA) where: Base-Base interactions energy: -27.360 where: short stacking energy: -23.972 Base-Backbone interact. energy: -0.430 local terms energy: -55.073300 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -9.928 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -3.269 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -250.138987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.138987 (E_RNA) where: Base-Base interactions energy: -159.666 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.243 local terms energy: -90.229790 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -251.392935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.392935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.392935 (E_RNA) where: Base-Base interactions energy: -159.102 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.002 local terms energy: -92.288700 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -249.013525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.013525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.013525 (E_RNA) where: Base-Base interactions energy: -160.505 where: short stacking energy: -68.848 Base-Backbone interact. energy: -0.144 local terms energy: -88.365074 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -239.170949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.170949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.170949 (E_RNA) where: Base-Base interactions energy: -156.412 where: short stacking energy: -76.460 Base-Backbone interact. energy: 0.571 local terms energy: -83.330098 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -108.009680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.009680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.009680 (E_RNA) where: Base-Base interactions energy: -39.735 where: short stacking energy: -39.735 Base-Backbone interact. energy: -0.094 local terms energy: -68.180569 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -98.616693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.616693 (E_RNA) where: Base-Base interactions energy: -35.242 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.069 local terms energy: -63.305623 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -7.331 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: 145 Temperature: 1.200000 Total energy: -169.100571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.100571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.100571 (E_RNA) where: Base-Base interactions energy: -100.939 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.883 local terms energy: -67.278531 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -9.388 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -90.189686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.189686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.189686 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -34.997 Base-Backbone interact. energy: 0.118 local terms energy: -52.674050 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -89.326349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.326349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.326349 (E_RNA) where: Base-Base interactions energy: -29.510 where: short stacking energy: -26.006 Base-Backbone interact. energy: 0.045 local terms energy: -59.861438 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -8.059 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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -82.058291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.058291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.058291 (E_RNA) where: Base-Base interactions energy: -30.747 where: short stacking energy: -16.063 Base-Backbone interact. energy: 0.027 local terms energy: -51.337929 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: 4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -263.102736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.102736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.102736 (E_RNA) where: Base-Base interactions energy: -168.637 where: short stacking energy: -83.578 Base-Backbone interact. energy: -0.072 local terms energy: -94.393204 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -27.004 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -245.588240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.588240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.588240 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -70.965 Base-Backbone interact. energy: -0.105 local terms energy: -87.511328 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -13.530 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -250.513800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.513800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.513800 (E_RNA) where: Base-Base interactions energy: -155.610 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.096 local terms energy: -94.807679 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -239.612097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.612097 (E_RNA) where: Base-Base interactions energy: -153.956 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.059 local terms energy: -85.597551 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -110.541965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.541965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.541965 (E_RNA) where: Base-Base interactions energy: -43.686 where: short stacking energy: -32.402 Base-Backbone interact. energy: -1.364 local terms energy: -65.491366 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -13.611 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -109.912134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.912134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.912134 (E_RNA) where: Base-Base interactions energy: -46.717 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.029 local terms energy: -63.166495 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -137.033071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.033071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.033071 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.147 local terms energy: -76.200718 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -127.375868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.375868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.375868 (E_RNA) where: Base-Base interactions energy: -67.545 where: short stacking energy: -30.819 Base-Backbone interact. energy: -0.196 local terms energy: -59.634973 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -11.529 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -74.824949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.824949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.824949 (E_RNA) where: Base-Base interactions energy: -25.187 where: short stacking energy: -22.252 Base-Backbone interact. energy: -0.332 local terms energy: -49.305611 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: 4.464 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -90.203752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.203752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.203752 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -23.235 Base-Backbone interact. energy: -0.208 local terms energy: -51.887469 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -1.337 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -257.125860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.125860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.125860 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.028 local terms energy: -92.747584 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -242.434769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.434769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.434769 (E_RNA) where: Base-Base interactions energy: -156.816 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.082 local terms energy: -85.537107 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -243.834484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.834484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.834484 (E_RNA) where: Base-Base interactions energy: -156.879 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.008 local terms energy: -86.946983 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -236.319149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.319149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.319149 (E_RNA) where: Base-Base interactions energy: -153.571 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.027 local terms energy: -82.721028 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -112.943762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.943762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.943762 (E_RNA) where: Base-Base interactions energy: -47.640 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.179 local terms energy: -65.124637 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -135.674777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.674777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.674777 (E_RNA) where: Base-Base interactions energy: -82.490 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.152 local terms energy: -53.032808 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -108.749329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.749329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.749329 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -39.672 Base-Backbone interact. energy: -0.165 local terms energy: -64.581921 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -5.311 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -100.552090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.552090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.552090 (E_RNA) where: Base-Base interactions energy: -31.081 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.239 local terms energy: -69.231917 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -95.429942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.429942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.429942 (E_RNA) where: Base-Base interactions energy: -34.246 where: short stacking energy: -28.270 Base-Backbone interact. energy: -0.188 local terms energy: -60.996087 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -16.907 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -79.792139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.792139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.792139 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.099 local terms energy: -45.479246 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: 0.239 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -260.525360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.525360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.525360 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.067 local terms energy: -88.996773 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -257.626331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.626331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.626331 (E_RNA) where: Base-Base interactions energy: -176.612 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.041 local terms energy: -80.973374 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -244.546687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.546687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.546687 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -71.074 Base-Backbone interact. energy: 0.187 local terms energy: -90.174346 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.836 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -247.010358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.010358 (E_RNA) where: Base-Base interactions energy: -165.022 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.089 local terms energy: -81.898859 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -11.832 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -111.679870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.679870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.679870 (E_RNA) where: Base-Base interactions energy: -44.164 where: short stacking energy: -38.546 Base-Backbone interact. energy: -0.157 local terms energy: -67.359054 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -111.395320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.395320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.395320 (E_RNA) where: Base-Base interactions energy: -53.842 where: short stacking energy: -39.903 Base-Backbone interact. energy: -0.156 local terms energy: -57.397031 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -96.139825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.139825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.139825 (E_RNA) where: Base-Base interactions energy: -32.892 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.150 local terms energy: -63.098398 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -99.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.206234 (E_RNA) where: Base-Base interactions energy: -32.369 where: short stacking energy: -28.617 Base-Backbone interact. energy: -0.927 local terms energy: -65.910867 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -90.812267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.812267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.812267 (E_RNA) where: Base-Base interactions energy: -28.398 where: short stacking energy: -19.484 Base-Backbone interact. energy: -0.015 local terms energy: -62.399700 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -2.861 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -92.132501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132501 (E_RNA) where: Base-Base interactions energy: -38.140 where: short stacking energy: -20.040 Base-Backbone interact. energy: 0.172 local terms energy: -54.164682 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 1.793 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -254.346455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.346455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.346455 (E_RNA) where: Base-Base interactions energy: -155.683 where: short stacking energy: -69.183 Base-Backbone interact. energy: 0.733 local terms energy: -99.396464 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -26.591 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -254.857127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.857127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.857127 (E_RNA) where: Base-Base interactions energy: -165.959 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.003 local terms energy: -88.894924 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -227.644532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.644532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.644532 (E_RNA) where: Base-Base interactions energy: -143.851 where: short stacking energy: -65.547 Base-Backbone interact. energy: -0.135 local terms energy: -83.657830 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -20.292 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -232.232120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.232120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.232120 (E_RNA) where: Base-Base interactions energy: -137.782 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.011 local terms energy: -94.438382 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -118.025120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.025120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.025120 (E_RNA) where: Base-Base interactions energy: -57.017 where: short stacking energy: -35.076 Base-Backbone interact. energy: -0.444 local terms energy: -60.564489 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -106.634820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.634820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.634820 (E_RNA) where: Base-Base interactions energy: -46.970 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.211 local terms energy: -59.454513 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -131.910359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.910359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.910359 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -28.077 Base-Backbone interact. energy: -0.228 local terms energy: -67.477497 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -87.700779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.700779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.700779 (E_RNA) where: Base-Base interactions energy: -35.723 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.377 local terms energy: -51.600093 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -9.608 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -88.761662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.761662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.761662 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -26.977 Base-Backbone interact. energy: -0.128 local terms energy: -58.645806 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -7.878 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -89.311007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311007 (E_RNA) where: Base-Base interactions energy: -34.525 where: short stacking energy: -30.447 Base-Backbone interact. energy: -0.037 local terms energy: -54.749448 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -6.618 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: 150 Temperature: 0.900000 Total energy: -248.508218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.508218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.508218 (E_RNA) where: Base-Base interactions energy: -158.482 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.153 local terms energy: -89.873241 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -243.199758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.199758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.199758 (E_RNA) where: Base-Base interactions energy: -152.843 where: short stacking energy: -69.909 Base-Backbone interact. energy: 0.252 local terms energy: -90.609090 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -12.709 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -242.361081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.361081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.361081 (E_RNA) where: Base-Base interactions energy: -159.131 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.021 local terms energy: -83.208808 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.130 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -226.948358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.948358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.948358 (E_RNA) where: Base-Base interactions energy: -148.927 where: short stacking energy: -66.473 Base-Backbone interact. energy: -0.000 local terms energy: -78.020925 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -112.317944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.317944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.317944 (E_RNA) where: Base-Base interactions energy: -46.927 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.054 local terms energy: -65.337217 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -102.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.030807 (E_RNA) where: Base-Base interactions energy: -40.774 where: short stacking energy: -33.125 Base-Backbone interact. energy: -0.080 local terms energy: -61.176615 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -143.774816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.774816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.774816 (E_RNA) where: Base-Base interactions energy: -82.278 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.127 local terms energy: -61.369524 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -94.663559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.663559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.663559 (E_RNA) where: Base-Base interactions energy: -33.727 where: short stacking energy: -29.362 Base-Backbone interact. energy: 2.331 local terms energy: -63.267354 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -90.536673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.536673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.536673 (E_RNA) where: Base-Base interactions energy: -30.623 where: short stacking energy: -24.422 Base-Backbone interact. energy: -0.365 local terms energy: -59.548092 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -81.886153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.886153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.886153 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -24.803 Base-Backbone interact. energy: -0.371 local terms energy: -48.926235 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -251.419589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.419589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.419589 (E_RNA) where: Base-Base interactions energy: -160.011 where: short stacking energy: -76.071 Base-Backbone interact. energy: -0.135 local terms energy: -91.273608 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -251.913823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.913823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.913823 (E_RNA) where: Base-Base interactions energy: -162.272 where: short stacking energy: -80.215 Base-Backbone interact. energy: 0.000 local terms energy: -89.642218 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -245.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.750045 (E_RNA) where: Base-Base interactions energy: -152.192 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.013 local terms energy: -93.545394 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -224.467881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.467881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.467881 (E_RNA) where: Base-Base interactions energy: -132.398 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.774 local terms energy: -91.295845 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -98.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.061116 (E_RNA) where: Base-Base interactions energy: -27.511 where: short stacking energy: -27.320 Base-Backbone interact. energy: -0.060 local terms energy: -70.490437 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -103.242327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.242327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.242327 (E_RNA) where: Base-Base interactions energy: -41.070 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.200 local terms energy: -61.971981 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -95.303930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.303930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.303930 (E_RNA) where: Base-Base interactions energy: -45.021 where: short stacking energy: -36.312 Base-Backbone interact. energy: 0.730 local terms energy: -51.012915 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -2.552 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -91.200655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.200655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.200655 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.037 local terms energy: -68.028878 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -85.409480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.409480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.409480 (E_RNA) where: Base-Base interactions energy: -28.584 where: short stacking energy: -23.370 Base-Backbone interact. energy: -0.139 local terms energy: -56.686589 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -1.632 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -99.966783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.966783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966783 (E_RNA) where: Base-Base interactions energy: -55.923 where: short stacking energy: -19.306 Base-Backbone interact. energy: -0.106 local terms energy: -43.937707 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -259.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.423694 (E_RNA) where: Base-Base interactions energy: -167.131 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.043 local terms energy: -92.249547 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -251.910583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.910583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.910583 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -72.622 Base-Backbone interact. energy: -0.062 local terms energy: -88.221981 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -243.489058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489058 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.029 local terms energy: -86.599338 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -198.659463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.659463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.659463 (E_RNA) where: Base-Base interactions energy: -115.528 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.308 local terms energy: -82.823367 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -15.244 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -128.160653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.160653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.160653 (E_RNA) where: Base-Base interactions energy: -57.288 where: short stacking energy: -35.988 Base-Backbone interact. energy: -0.537 local terms energy: -70.336253 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -9.149 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -101.111719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.111719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.111719 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -27.672 Base-Backbone interact. energy: -0.410 local terms energy: -56.446730 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -5.296 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -94.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.471503 (E_RNA) where: Base-Base interactions energy: -43.072 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.417 local terms energy: -50.982095 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -8.945 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -88.106805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106805 (E_RNA) where: Base-Base interactions energy: -33.040 where: short stacking energy: -26.048 Base-Backbone interact. energy: -0.012 local terms energy: -55.055184 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -90.465144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.465144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.465144 (E_RNA) where: Base-Base interactions energy: -46.590 where: short stacking energy: -24.386 Base-Backbone interact. energy: 3.166 local terms energy: -47.040921 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -82.499946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.499946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.499946 (E_RNA) where: Base-Base interactions energy: -22.666 where: short stacking energy: -18.938 Base-Backbone interact. energy: -1.034 local terms energy: -58.800221 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -0.249 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: 153 Temperature: 0.900000 Total energy: -255.150289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.150289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.150289 (E_RNA) where: Base-Base interactions energy: -162.362 where: short stacking energy: -76.256 Base-Backbone interact. energy: -0.005 local terms energy: -92.782788 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -252.024724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.024724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.024724 (E_RNA) where: Base-Base interactions energy: -163.846 where: short stacking energy: -79.920 Base-Backbone interact. energy: 0.304 local terms energy: -88.482698 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -247.863185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.863185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.863185 (E_RNA) where: Base-Base interactions energy: -162.644 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.093 local terms energy: -85.126085 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -204.211593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.211593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.211593 (E_RNA) where: Base-Base interactions energy: -124.700 where: short stacking energy: -69.802 Base-Backbone interact. energy: -0.204 local terms energy: -79.307630 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -152.872501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.872501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.872501 (E_RNA) where: Base-Base interactions energy: -87.635 where: short stacking energy: -42.369 Base-Backbone interact. energy: -1.139 local terms energy: -64.098572 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -107.789067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.789067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.789067 (E_RNA) where: Base-Base interactions energy: -44.640 where: short stacking energy: -29.156 Base-Backbone interact. energy: 0.078 local terms energy: -63.227143 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -7.938 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -105.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.778953 (E_RNA) where: Base-Base interactions energy: -58.782 where: short stacking energy: -30.611 Base-Backbone interact. energy: -0.598 local terms energy: -46.398281 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -102.106601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.106601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.106601 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.119 local terms energy: -56.712765 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -1.665 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -89.062789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.062789 (E_RNA) where: Base-Base interactions energy: -36.000 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.906 local terms energy: -52.156372 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -90.952480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.952480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.952480 (E_RNA) where: Base-Base interactions energy: -35.274 where: short stacking energy: -34.059 Base-Backbone interact. energy: -1.246 local terms energy: -54.432222 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -4.749 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -256.732090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.732090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.732090 (E_RNA) where: Base-Base interactions energy: -170.808 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.022 local terms energy: -85.902731 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -249.110033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.110033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.110033 (E_RNA) where: Base-Base interactions energy: -158.009 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.011 local terms energy: -91.089686 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -248.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.879366 (E_RNA) where: Base-Base interactions energy: -156.721 where: short stacking energy: -68.904 Base-Backbone interact. energy: 1.590 local terms energy: -93.748482 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -211.779627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.779627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.779627 (E_RNA) where: Base-Base interactions energy: -128.138 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.074 local terms energy: -83.568519 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -112.734500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.734500 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -35.831 Base-Backbone interact. energy: -0.642 local terms energy: -64.071667 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -10.422 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: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -144.198829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.198829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.198829 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -38.473 Base-Backbone interact. energy: -0.198 local terms energy: -70.297070 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -10.749 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -99.336521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.336521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.336521 (E_RNA) where: Base-Base interactions energy: -34.662 where: short stacking energy: -24.897 Base-Backbone interact. energy: -0.358 local terms energy: -64.316579 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -1.844 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: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -86.038420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.038420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.038420 (E_RNA) where: Base-Base interactions energy: -24.516 where: short stacking energy: -15.452 Base-Backbone interact. energy: -0.161 local terms energy: -61.360608 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -79.267265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.267265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.267265 (E_RNA) where: Base-Base interactions energy: -26.828 where: short stacking energy: -21.269 Base-Backbone interact. energy: 4.081 local terms energy: -56.520787 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -81.464116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.464116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.464116 (E_RNA) where: Base-Base interactions energy: -26.432 where: short stacking energy: -21.866 Base-Backbone interact. energy: -0.161 local terms energy: -54.870785 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -255.229987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.229987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.229987 (E_RNA) where: Base-Base interactions energy: -160.869 where: short stacking energy: -74.700 Base-Backbone interact. energy: -0.056 local terms energy: -94.304655 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -254.221183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.221183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.221183 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.032 local terms energy: -87.692200 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -239.257295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.257295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.257295 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -74.772 Base-Backbone interact. energy: -0.004 local terms energy: -82.399003 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -21.543 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -200.525104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.525104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.525104 (E_RNA) where: Base-Base interactions energy: -134.312 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.125 local terms energy: -66.087960 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -13.561 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -109.440079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.440079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.440079 (E_RNA) where: Base-Base interactions energy: -45.439 where: short stacking energy: -38.139 Base-Backbone interact. energy: -0.005 local terms energy: -63.996067 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -10.817 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -136.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.585615 (E_RNA) where: Base-Base interactions energy: -72.153 where: short stacking energy: -39.583 Base-Backbone interact. energy: -0.236 local terms energy: -64.195844 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -6.734 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -97.869198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.869198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.869198 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.015 local terms energy: -66.293343 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -92.153473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.153473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.153473 (E_RNA) where: Base-Base interactions energy: -33.831 where: short stacking energy: -26.427 Base-Backbone interact. energy: -1.321 local terms energy: -57.001095 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -12.248 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -83.956339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.956339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.956339 (E_RNA) where: Base-Base interactions energy: -20.177 where: short stacking energy: -16.060 Base-Backbone interact. energy: -0.635 local terms energy: -63.144252 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -90.357031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.357031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.357031 (E_RNA) where: Base-Base interactions energy: -29.493 where: short stacking energy: -29.493 Base-Backbone interact. energy: -0.097 local terms energy: -60.766256 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -254.156364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.156364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.156364 (E_RNA) where: Base-Base interactions energy: -162.258 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.082 local terms energy: -91.816266 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.707 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -255.660214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.660214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.660214 (E_RNA) where: Base-Base interactions energy: -168.013 where: short stacking energy: -80.926 Base-Backbone interact. energy: 0.086 local terms energy: -87.733497 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -25.464 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -240.860517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.860517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.860517 (E_RNA) where: Base-Base interactions energy: -164.687 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.006 local terms energy: -76.168086 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -232.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111767 (E_RNA) where: Base-Base interactions energy: -153.867 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.040 local terms energy: -78.204346 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -156.704303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.704303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.704303 (E_RNA) where: Base-Base interactions energy: -91.074 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.249 local terms energy: -65.381889 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -12.933 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -119.419078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.419078 (E_RNA) where: Base-Base interactions energy: -51.456 where: short stacking energy: -38.738 Base-Backbone interact. energy: 0.539 local terms energy: -68.502400 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -111.899637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.899637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.899637 (E_RNA) where: Base-Base interactions energy: -56.166 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.296 local terms energy: -55.438126 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -9.170 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -93.939915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.939915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.939915 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -23.504 Base-Backbone interact. energy: -0.105 local terms energy: -56.093840 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -107.873193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.873193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.873193 (E_RNA) where: Base-Base interactions energy: -57.914 where: short stacking energy: -18.021 Base-Backbone interact. energy: -0.238 local terms energy: -49.721026 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -92.835043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835043 (E_RNA) where: Base-Base interactions energy: -31.539 where: short stacking energy: -31.539 Base-Backbone interact. energy: -0.213 local terms energy: -61.083439 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -12.165 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -248.633392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.633392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.633392 (E_RNA) where: Base-Base interactions energy: -157.924 where: short stacking energy: -72.694 Base-Backbone interact. energy: -0.186 local terms energy: -90.522718 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -261.461713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.461713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.461713 (E_RNA) where: Base-Base interactions energy: -177.053 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.001 local terms energy: -84.407573 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -246.174205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.174205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.174205 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -72.366 Base-Backbone interact. energy: -0.003 local terms energy: -82.650463 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -237.105771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.105771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105771 (E_RNA) where: Base-Base interactions energy: -159.552 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.052 local terms energy: -77.501615 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -156.184649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.184649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.184649 (E_RNA) where: Base-Base interactions energy: -90.896 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.175 local terms energy: -65.113588 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -7.016 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -109.662576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.662576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.662576 (E_RNA) where: Base-Base interactions energy: -38.902 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.034 local terms energy: -70.726588 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -5.705 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -119.737646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.737646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.737646 (E_RNA) where: Base-Base interactions energy: -64.357 where: short stacking energy: -40.685 Base-Backbone interact. energy: 0.234 local terms energy: -55.613943 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -8.445 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -88.889327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.889327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.889327 (E_RNA) where: Base-Base interactions energy: -30.364 where: short stacking energy: -28.040 Base-Backbone interact. energy: -0.368 local terms energy: -58.157488 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -99.376506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.376506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.376506 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -34.550 Base-Backbone interact. energy: -0.268 local terms energy: -54.907343 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -95.507926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.507926 (E_RNA) where: Base-Base interactions energy: -29.979 where: short stacking energy: -29.979 Base-Backbone interact. energy: -0.065 local terms energy: -65.463894 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -9.737 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -259.368943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.368943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.368943 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.043 local terms energy: -90.462328 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -241.196824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.196824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.196824 (E_RNA) where: Base-Base interactions energy: -157.031 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.045 local terms energy: -84.121253 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -247.420374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.420374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.420374 (E_RNA) where: Base-Base interactions energy: -156.044 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.019 local terms energy: -91.357291 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -242.784493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.784493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.784493 (E_RNA) where: Base-Base interactions energy: -159.828 where: short stacking energy: -65.680 Base-Backbone interact. energy: -0.176 local terms energy: -82.780014 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -148.120061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.120061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.120061 (E_RNA) where: Base-Base interactions energy: -84.095 where: short stacking energy: -41.653 Base-Backbone interact. energy: 0.907 local terms energy: -64.931336 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -107.337358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.337358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.337358 (E_RNA) where: Base-Base interactions energy: -54.043 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.161 local terms energy: -53.133002 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -94.576642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.576642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.576642 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -29.264 Base-Backbone interact. energy: 0.614 local terms energy: -59.909800 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -90.820247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.820247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.820247 (E_RNA) where: Base-Base interactions energy: -29.145 where: short stacking energy: -29.145 Base-Backbone interact. energy: -0.406 local terms energy: -61.268972 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -11.982 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -95.440511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.440511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.440511 (E_RNA) where: Base-Base interactions energy: -40.850 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.161 local terms energy: -54.429485 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: 0.004 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -91.222591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.222591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.222591 (E_RNA) where: Base-Base interactions energy: -34.537 where: short stacking energy: -17.881 Base-Backbone interact. energy: 0.444 local terms energy: -57.129032 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -260.427885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.427885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.427885 (E_RNA) where: Base-Base interactions energy: -174.549 where: short stacking energy: -73.827 Base-Backbone interact. energy: -0.152 local terms energy: -85.726916 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -249.599179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.599179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.599179 (E_RNA) where: Base-Base interactions energy: -167.291 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.018 local terms energy: -82.290214 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -10.488 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -243.490290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.490290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.490290 (E_RNA) where: Base-Base interactions energy: -152.625 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.218 local terms energy: -90.647403 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -241.947416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.947416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.947416 (E_RNA) where: Base-Base interactions energy: -156.389 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.013 local terms energy: -85.544869 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -102.517276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.517276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.517276 (E_RNA) where: Base-Base interactions energy: -40.341 where: short stacking energy: -34.169 Base-Backbone interact. energy: -0.114 local terms energy: -62.061635 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -4.787 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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -109.078557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.078557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078557 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.270 local terms energy: -69.733463 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -89.914003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.914003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.914003 (E_RNA) where: Base-Base interactions energy: -26.226 where: short stacking energy: -22.072 Base-Backbone interact. energy: -1.526 local terms energy: -62.162259 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -91.843176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.843176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.843176 (E_RNA) where: Base-Base interactions energy: -25.088 where: short stacking energy: -24.127 Base-Backbone interact. energy: -0.041 local terms energy: -66.714666 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -91.018373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.018373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.018373 (E_RNA) where: Base-Base interactions energy: -31.037 where: short stacking energy: -29.929 Base-Backbone interact. energy: 2.597 local terms energy: -62.578172 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -87.883871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.883871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.883871 (E_RNA) where: Base-Base interactions energy: -27.287 where: short stacking energy: -27.287 Base-Backbone interact. energy: -0.076 local terms energy: -60.520816 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -263.691859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.691859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.691859 (E_RNA) where: Base-Base interactions energy: -169.232 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.002 local terms energy: -94.458080 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.103 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: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -254.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.312224 (E_RNA) where: Base-Base interactions energy: -168.037 where: short stacking energy: -77.092 Base-Backbone interact. energy: 0.400 local terms energy: -86.675121 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -247.297569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.297569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.297569 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -75.054 Base-Backbone interact. energy: -0.003 local terms energy: -86.357300 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -240.796241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.796241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.796241 (E_RNA) where: Base-Base interactions energy: -160.049 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.029 local terms energy: -80.718349 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -18.682 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -132.267667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.267667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.267667 (E_RNA) where: Base-Base interactions energy: -55.183 where: short stacking energy: -39.197 Base-Backbone interact. energy: -0.051 local terms energy: -77.033526 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -13.415 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -98.785791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.785791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.785791 (E_RNA) where: Base-Base interactions energy: -38.889 where: short stacking energy: -38.889 Base-Backbone interact. energy: -0.032 local terms energy: -59.864567 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -95.230583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.230583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.230583 (E_RNA) where: Base-Base interactions energy: -34.436 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.577 local terms energy: -60.217768 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -95.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.916715 (E_RNA) where: Base-Base interactions energy: -29.562 where: short stacking energy: -26.739 Base-Backbone interact. energy: -0.209 local terms energy: -66.145611 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -76.742908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.742908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.742908 (E_RNA) where: Base-Base interactions energy: -14.726 where: short stacking energy: -14.726 Base-Backbone interact. energy: -0.203 local terms energy: -61.813605 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -8.555 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: 160 Temperature: 1.350000 Total energy: -92.077213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.077213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.077213 (E_RNA) where: Base-Base interactions energy: -36.237 where: short stacking energy: -35.621 Base-Backbone interact. energy: 0.055 local terms energy: -55.894488 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -248.925576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.925576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.925576 (E_RNA) where: Base-Base interactions energy: -159.500 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.776 local terms energy: -88.649409 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -255.109658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.109658 (E_RNA) where: Base-Base interactions energy: -166.691 where: short stacking energy: -71.913 Base-Backbone interact. energy: -0.019 local terms energy: -88.399857 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.901 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -250.075577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.075577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.075577 (E_RNA) where: Base-Base interactions energy: -162.966 where: short stacking energy: -65.372 Base-Backbone interact. energy: -0.008 local terms energy: -87.101207 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -232.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.981840 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.154 local terms energy: -81.666260 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -130.821968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.821968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.821968 (E_RNA) where: Base-Base interactions energy: -53.249 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.097 local terms energy: -77.475517 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -117.528945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.528945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.528945 (E_RNA) where: Base-Base interactions energy: -54.099 where: short stacking energy: -33.814 Base-Backbone interact. energy: -0.438 local terms energy: -62.992014 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -4.908 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -100.500226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.500226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.500226 (E_RNA) where: Base-Base interactions energy: -39.105 where: short stacking energy: -16.466 Base-Backbone interact. energy: 0.416 local terms energy: -61.810961 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -85.929277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.929277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.929277 (E_RNA) where: Base-Base interactions energy: -34.788 where: short stacking energy: -34.004 Base-Backbone interact. energy: -0.169 local terms energy: -50.971891 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -82.962550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.962550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.962550 (E_RNA) where: Base-Base interactions energy: -29.330 where: short stacking energy: -29.330 Base-Backbone interact. energy: 0.454 local terms energy: -54.086485 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: 3.213 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -87.636779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.636779 (E_RNA) where: Base-Base interactions energy: -39.130 where: short stacking energy: -26.223 Base-Backbone interact. energy: -0.224 local terms energy: -48.282205 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -253.978743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.978743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.978743 (E_RNA) where: Base-Base interactions energy: -164.002 where: short stacking energy: -74.574 Base-Backbone interact. energy: -0.019 local terms energy: -89.957277 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -248.965259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.965259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.965259 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.004 local terms energy: -88.305126 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -244.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.125696 (E_RNA) where: Base-Base interactions energy: -151.628 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.257 local terms energy: -92.240391 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -228.560047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.560047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.560047 (E_RNA) where: Base-Base interactions energy: -143.904 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.002 local terms energy: -84.654007 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -128.990081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.990081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.990081 (E_RNA) where: Base-Base interactions energy: -65.059 where: short stacking energy: -29.158 Base-Backbone interact. energy: -0.246 local terms energy: -63.685260 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -2.601 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -106.672779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.672779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.672779 (E_RNA) where: Base-Base interactions energy: -43.379 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.125 local terms energy: -63.168674 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -7.221 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -98.102833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.102833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.102833 (E_RNA) where: Base-Base interactions energy: -38.463 where: short stacking energy: -38.273 Base-Backbone interact. energy: -0.357 local terms energy: -59.282636 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -3.899 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -93.285054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.285054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.285054 (E_RNA) where: Base-Base interactions energy: -28.081 where: short stacking energy: -21.962 Base-Backbone interact. energy: -0.218 local terms energy: -64.986254 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -80.443028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.443028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.443028 (E_RNA) where: Base-Base interactions energy: -24.986 where: short stacking energy: -23.011 Base-Backbone interact. energy: -0.919 local terms energy: -54.537386 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -84.360066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.360066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.360066 (E_RNA) where: Base-Base interactions energy: -21.948 where: short stacking energy: -13.766 Base-Backbone interact. energy: 0.732 local terms energy: -63.143490 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -257.763059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763059 (E_RNA) where: Base-Base interactions energy: -160.858 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.054 local terms energy: -96.851157 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -11.628 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -243.689705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.689705 (E_RNA) where: Base-Base interactions energy: -156.459 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.054 local terms energy: -87.176212 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -20.378 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -238.419050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.419050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.419050 (E_RNA) where: Base-Base interactions energy: -151.293 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.024 local terms energy: -87.102346 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -9.251 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: 163 Temperature: 1.050000 Total energy: -234.361976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.361976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.361976 (E_RNA) where: Base-Base interactions energy: -143.556 where: short stacking energy: -64.804 Base-Backbone interact. energy: -0.150 local terms energy: -90.655693 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -119.977196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.977196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.977196 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.478 local terms energy: -77.270688 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.285 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -97.777471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.777471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.777471 (E_RNA) where: Base-Base interactions energy: -36.877 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.103 local terms energy: -60.797533 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -102.847218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.847218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.847218 (E_RNA) where: Base-Base interactions energy: -42.433 where: short stacking energy: -31.581 Base-Backbone interact. energy: 0.428 local terms energy: -60.842859 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -6.856 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: 163 Temperature: 1.250000 Total energy: -85.144783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.144783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.144783 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -20.623 Base-Backbone interact. energy: -0.360 local terms energy: -45.898093 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -79.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.133999 (E_RNA) where: Base-Base interactions energy: -31.153 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.686 local terms energy: -47.294751 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -79.683522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.683522 (E_RNA) where: Base-Base interactions energy: -21.410 where: short stacking energy: -19.159 Base-Backbone interact. energy: -0.481 local terms energy: -57.792336 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -7.645 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -252.920883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.920883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.920883 (E_RNA) where: Base-Base interactions energy: -169.600 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.013 local terms energy: -83.307826 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.613 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -250.374724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.374724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.374724 (E_RNA) where: Base-Base interactions energy: -162.983 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.327 local terms energy: -87.064779 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -234.107076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.107076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.107076 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.683 local terms energy: -82.356027 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -233.065967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.065967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.065967 (E_RNA) where: Base-Base interactions energy: -153.011 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.213 local terms energy: -79.841108 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -7.851 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -118.981212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.981212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.981212 (E_RNA) where: Base-Base interactions energy: -63.974 where: short stacking energy: -26.511 Base-Backbone interact. energy: -1.581 local terms energy: -53.425405 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -8.053 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -97.473206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.473206 (E_RNA) where: Base-Base interactions energy: -38.204 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.037 local terms energy: -59.231573 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -102.848973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.848973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.848973 (E_RNA) where: Base-Base interactions energy: -44.041 where: short stacking energy: -37.625 Base-Backbone interact. energy: -0.114 local terms energy: -58.693619 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -6.285 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -94.296208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.296208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.296208 (E_RNA) where: Base-Base interactions energy: -27.879 where: short stacking energy: -23.295 Base-Backbone interact. energy: -0.341 local terms energy: -66.076481 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -8.375 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -90.244047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.244047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.244047 (E_RNA) where: Base-Base interactions energy: -37.290 where: short stacking energy: -35.947 Base-Backbone interact. energy: -0.133 local terms energy: -52.821078 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.082 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -86.088494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.088494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.088494 (E_RNA) where: Base-Base interactions energy: -46.736 where: short stacking energy: -39.652 Base-Backbone interact. energy: -0.332 local terms energy: -39.019750 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -250.758874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.758874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.758874 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.022 local terms energy: -86.322500 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -240.314167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.314167 (E_RNA) where: Base-Base interactions energy: -153.800 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.242 local terms energy: -86.272554 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -14.067 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: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -245.166446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.166446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.166446 (E_RNA) where: Base-Base interactions energy: -156.638 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.004 local terms energy: -88.524536 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -244.750704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.750704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.750704 (E_RNA) where: Base-Base interactions energy: -158.586 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.006 local terms energy: -86.158861 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -120.008100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008100 (E_RNA) where: Base-Base interactions energy: -52.636 where: short stacking energy: -36.067 Base-Backbone interact. energy: 0.914 local terms energy: -68.285670 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -107.396481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.396481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.396481 (E_RNA) where: Base-Base interactions energy: -44.941 where: short stacking energy: -34.276 Base-Backbone interact. energy: -0.249 local terms energy: -62.206823 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -88.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.168975 (E_RNA) where: Base-Base interactions energy: -30.447 where: short stacking energy: -29.557 Base-Backbone interact. energy: 0.406 local terms energy: -58.127730 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -102.326192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.326192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326192 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -31.843 Base-Backbone interact. energy: -0.085 local terms energy: -63.274767 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -4.630 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: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -88.857757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.857757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.857757 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -25.599 Base-Backbone interact. energy: 1.719 local terms energy: -46.355454 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: 1.742 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -80.969680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.969680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.969680 (E_RNA) where: Base-Base interactions energy: -42.514 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.415 local terms energy: -38.040941 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -10.027 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -262.129784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.129784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.129784 (E_RNA) where: Base-Base interactions energy: -173.021 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.085 local terms energy: -89.023270 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -260.383621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.383621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383621 (E_RNA) where: Base-Base interactions energy: -181.719 where: short stacking energy: -82.193 Base-Backbone interact. energy: 1.603 local terms energy: -80.267665 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -22.715 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -240.651358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.651358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.651358 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.102 local terms energy: -86.871918 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -238.733923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.733923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.733923 (E_RNA) where: Base-Base interactions energy: -160.429 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.161 local terms energy: -78.144043 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -115.613390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.613390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.613390 (E_RNA) where: Base-Base interactions energy: -43.745 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.440 local terms energy: -71.428695 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -137.047515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.047515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.047515 (E_RNA) where: Base-Base interactions energy: -68.695 where: short stacking energy: -42.088 Base-Backbone interact. energy: -0.778 local terms energy: -67.574092 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -9.641 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -95.336271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.336271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.336271 (E_RNA) where: Base-Base interactions energy: -33.333 where: short stacking energy: -29.026 Base-Backbone interact. energy: -0.090 local terms energy: -61.913780 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.940 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: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -97.226160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.226160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.226160 (E_RNA) where: Base-Base interactions energy: -33.225 where: short stacking energy: -32.035 Base-Backbone interact. energy: 1.104 local terms energy: -65.104700 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -105.147029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.147029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.147029 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -21.070 Base-Backbone interact. energy: 0.055 local terms energy: -55.984852 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -2.406 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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -84.072449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.072449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.072449 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.617 local terms energy: -51.672421 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -264.617080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.617080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.617080 (E_RNA) where: Base-Base interactions energy: -171.259 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.003 local terms energy: -93.354665 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -256.077853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.077853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077853 (E_RNA) where: Base-Base interactions energy: -167.881 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.027 local terms energy: -88.170680 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -249.262490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.262490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.262490 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -80.465 Base-Backbone interact. energy: -0.159 local terms energy: -83.230567 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -231.820633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.820633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.820633 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.061 local terms energy: -83.443676 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.310 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -107.348079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.348079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.348079 (E_RNA) where: Base-Base interactions energy: -51.887 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.955 local terms energy: -54.506227 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -108.501529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.501529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.501529 (E_RNA) where: Base-Base interactions energy: -40.287 where: short stacking energy: -32.029 Base-Backbone interact. energy: -0.185 local terms energy: -68.030352 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -116.342140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.342140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.342140 (E_RNA) where: Base-Base interactions energy: -52.141 where: short stacking energy: -33.790 Base-Backbone interact. energy: 0.324 local terms energy: -64.524687 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -95.884961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.884961 (E_RNA) where: Base-Base interactions energy: -34.636 where: short stacking energy: -27.096 Base-Backbone interact. energy: -0.258 local terms energy: -60.990911 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -86.239209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.239209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.239209 (E_RNA) where: Base-Base interactions energy: -40.215 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.235 local terms energy: -45.788824 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: 5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -85.154108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.154108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.154108 (E_RNA) where: Base-Base interactions energy: -24.689 where: short stacking energy: -19.513 Base-Backbone interact. energy: -0.228 local terms energy: -60.237187 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -264.090457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.090457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.090457 (E_RNA) where: Base-Base interactions energy: -169.946 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.008 local terms energy: -94.136959 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -244.210640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.210640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.210640 (E_RNA) where: Base-Base interactions energy: -154.193 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.004 local terms energy: -90.014048 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -243.998017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.998017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.998017 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.100 local terms energy: -90.294310 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -241.029821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.029821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.029821 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -64.942 Base-Backbone interact. energy: -0.066 local terms energy: -90.798328 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -6.886 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -113.875209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.875209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875209 (E_RNA) where: Base-Base interactions energy: -64.019 where: short stacking energy: -44.454 Base-Backbone interact. energy: -0.092 local terms energy: -49.764112 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -111.472733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.472733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.472733 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -27.461 Base-Backbone interact. energy: -0.499 local terms energy: -63.565416 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -101.723685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.723685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.723685 (E_RNA) where: Base-Base interactions energy: -36.498 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.258 local terms energy: -64.967680 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -89.198899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.198899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.198899 (E_RNA) where: Base-Base interactions energy: -33.425 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.015 local terms energy: -55.758378 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: 0.509 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -85.600441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.600441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.600441 (E_RNA) where: Base-Base interactions energy: -26.225 where: short stacking energy: -25.489 Base-Backbone interact. energy: -0.208 local terms energy: -59.168291 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -5.409 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -80.769050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.769050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.769050 (E_RNA) where: Base-Base interactions energy: -25.953 where: short stacking energy: -25.953 Base-Backbone interact. energy: -1.119 local terms energy: -53.697374 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -262.867329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.867329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.867329 (E_RNA) where: Base-Base interactions energy: -169.448 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.001 local terms energy: -93.418272 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -254.863738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.863738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.863738 (E_RNA) where: Base-Base interactions energy: -162.541 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.020 local terms energy: -92.302829 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -248.851006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.851006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.851006 (E_RNA) where: Base-Base interactions energy: -160.653 where: short stacking energy: -75.422 Base-Backbone interact. energy: 0.099 local terms energy: -88.296590 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -21.753 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -236.921641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.921641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.921641 (E_RNA) where: Base-Base interactions energy: -152.730 where: short stacking energy: -68.126 Base-Backbone interact. energy: -0.003 local terms energy: -84.188246 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.800 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -117.072562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.072562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.072562 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -33.250 Base-Backbone interact. energy: -0.100 local terms energy: -71.202417 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -8.903 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: 169 Temperature: 1.150000 Total energy: -111.681242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.681242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.681242 (E_RNA) where: Base-Base interactions energy: -45.296 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.117 local terms energy: -66.268610 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -106.239971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.239971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.239971 (E_RNA) where: Base-Base interactions energy: -39.988 where: short stacking energy: -33.133 Base-Backbone interact. energy: 0.638 local terms energy: -66.889561 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -87.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.428456 (E_RNA) where: Base-Base interactions energy: -26.923 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.376 local terms energy: -60.129829 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -85.502627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.502627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.502627 (E_RNA) where: Base-Base interactions energy: -34.162 where: short stacking energy: -30.250 Base-Backbone interact. energy: -0.591 local terms energy: -50.749808 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -4.883 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -87.661031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.661031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.661031 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -28.292 Base-Backbone interact. energy: -0.444 local terms energy: -55.412170 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -273.910765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.910765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.910765 (E_RNA) where: Base-Base interactions energy: -178.463 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.025 local terms energy: -95.423127 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -26.831 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -250.191879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.191879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.191879 (E_RNA) where: Base-Base interactions energy: -162.304 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.177 local terms energy: -87.711004 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -253.220681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.220681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.220681 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.020 local terms energy: -92.137829 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -24.782 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -224.998718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.998718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.998718 (E_RNA) where: Base-Base interactions energy: -142.621 where: short stacking energy: -58.230 Base-Backbone interact. energy: -0.020 local terms energy: -82.357534 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -117.664880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.664880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.664880 (E_RNA) where: Base-Base interactions energy: -61.038 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.981 local terms energy: -55.645351 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -101.177509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.177509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.177509 (E_RNA) where: Base-Base interactions energy: -42.179 where: short stacking energy: -29.945 Base-Backbone interact. energy: -0.297 local terms energy: -58.700696 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -96.215317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.215317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.215317 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -26.479 Base-Backbone interact. energy: -1.151 local terms energy: -57.463781 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -97.187026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.187026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.187026 (E_RNA) where: Base-Base interactions energy: -43.366 where: short stacking energy: -26.503 Base-Backbone interact. energy: -0.204 local terms energy: -53.616624 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -2.553 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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -96.556563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.556563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.556563 (E_RNA) where: Base-Base interactions energy: -32.635 where: short stacking energy: -32.635 Base-Backbone interact. energy: -0.536 local terms energy: -63.385467 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -79.659108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.659108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.659108 (E_RNA) where: Base-Base interactions energy: -30.836 where: short stacking energy: -17.386 Base-Backbone interact. energy: -0.056 local terms energy: -48.766973 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: 3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -262.773465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.773465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.773465 (E_RNA) where: Base-Base interactions energy: -168.046 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.009 local terms energy: -94.718935 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -249.513787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.513787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.513787 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.003 local terms energy: -89.094354 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -14.247 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -247.038198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.038198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.038198 (E_RNA) where: Base-Base interactions energy: -151.022 where: short stacking energy: -63.593 Base-Backbone interact. energy: -0.162 local terms energy: -95.854010 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -234.894259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.894259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.894259 (E_RNA) where: Base-Base interactions energy: -150.877 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.079 local terms energy: -83.937607 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -156.240141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.240141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.240141 (E_RNA) where: Base-Base interactions energy: -88.709 where: short stacking energy: -42.655 Base-Backbone interact. energy: -0.105 local terms energy: -67.426480 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -8.926 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -116.722961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.722961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.722961 (E_RNA) where: Base-Base interactions energy: -55.089 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.046 local terms energy: -61.587781 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -102.512865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.512865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.512865 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -28.866 Base-Backbone interact. energy: -1.347 local terms energy: -60.995493 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -92.316204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.316204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.316204 (E_RNA) where: Base-Base interactions energy: -32.087 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.106 local terms energy: -60.123360 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -79.736745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.736745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.736745 (E_RNA) where: Base-Base interactions energy: -23.369 where: short stacking energy: -23.369 Base-Backbone interact. energy: -0.448 local terms energy: -55.919509 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -81.445505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.445505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.445505 (E_RNA) where: Base-Base interactions energy: -16.996 where: short stacking energy: -17.243 Base-Backbone interact. energy: -0.277 local terms energy: -64.172336 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -270.248848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.248848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.248848 (E_RNA) where: Base-Base interactions energy: -177.915 where: short stacking energy: -83.496 Base-Backbone interact. energy: 1.412 local terms energy: -93.745832 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.952 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -246.915586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.915586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.915586 (E_RNA) where: Base-Base interactions energy: -163.412 where: short stacking energy: -81.860 Base-Backbone interact. energy: 0.857 local terms energy: -84.360572 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -242.183316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.183316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.183316 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -75.364 Base-Backbone interact. energy: 0.531 local terms energy: -87.816333 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -237.432368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.432368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.432368 (E_RNA) where: Base-Base interactions energy: -155.226 where: short stacking energy: -61.671 Base-Backbone interact. energy: -0.214 local terms energy: -81.992383 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -148.305690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.305690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.305690 (E_RNA) where: Base-Base interactions energy: -71.632 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.026 local terms energy: -76.647716 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -11.293 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -154.385518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.385518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.385518 (E_RNA) where: Base-Base interactions energy: -93.318 where: short stacking energy: -52.213 Base-Backbone interact. energy: -0.159 local terms energy: -60.908463 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -96.715749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.715749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.715749 (E_RNA) where: Base-Base interactions energy: -32.212 where: short stacking energy: -27.322 Base-Backbone interact. energy: -0.027 local terms energy: -64.475967 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -4.448 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -90.931054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.931054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.931054 (E_RNA) where: Base-Base interactions energy: -20.695 where: short stacking energy: -20.695 Base-Backbone interact. energy: -0.169 local terms energy: -70.067054 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -82.082826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.082826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.082826 (E_RNA) where: Base-Base interactions energy: -16.099 where: short stacking energy: -10.283 Base-Backbone interact. energy: -0.145 local terms energy: -65.838674 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -12.104 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -85.690987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.690987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.690987 (E_RNA) where: Base-Base interactions energy: -32.097 where: short stacking energy: -18.976 Base-Backbone interact. energy: -0.496 local terms energy: -53.098244 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -5.179 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -262.665780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.665780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.665780 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.031 local terms energy: -90.655432 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -11.932 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -251.069310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.069310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.069310 (E_RNA) where: Base-Base interactions energy: -160.755 where: short stacking energy: -65.064 Base-Backbone interact. energy: -0.061 local terms energy: -90.252667 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -14.398 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: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -236.878269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.878269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.878269 (E_RNA) where: Base-Base interactions energy: -153.890 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.001 local terms energy: -82.988090 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -20.488 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -244.820996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.820996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.820996 (E_RNA) where: Base-Base interactions energy: -154.829 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.013 local terms energy: -89.978822 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -156.730245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.730245 (E_RNA) where: Base-Base interactions energy: -85.480 where: short stacking energy: -49.186 Base-Backbone interact. energy: -0.697 local terms energy: -70.552557 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -176.998565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.998565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.998565 (E_RNA) where: Base-Base interactions energy: -106.988 where: short stacking energy: -49.232 Base-Backbone interact. energy: -0.026 local terms energy: -69.984908 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -8.490 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -94.700466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.700466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.700466 (E_RNA) where: Base-Base interactions energy: -37.265 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.333 local terms energy: -57.102272 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -98.609407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.609407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.609407 (E_RNA) where: Base-Base interactions energy: -37.238 where: short stacking energy: -37.238 Base-Backbone interact. energy: -0.353 local terms energy: -61.019172 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -3.367 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -85.514448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.514448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.514448 (E_RNA) where: Base-Base interactions energy: -32.576 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.016 local terms energy: -52.922502 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -85.563475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.563475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.563475 (E_RNA) where: Base-Base interactions energy: -24.905 where: short stacking energy: -18.183 Base-Backbone interact. energy: -0.373 local terms energy: -60.285587 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -266.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.914277 (E_RNA) where: Base-Base interactions energy: -177.870 where: short stacking energy: -80.753 Base-Backbone interact. energy: -0.001 local terms energy: -89.042775 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -9.696 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -250.300359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.300359 (E_RNA) where: Base-Base interactions energy: -166.015 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.049 local terms energy: -84.235788 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -13.374 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -234.838416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.838416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.838416 (E_RNA) where: Base-Base interactions energy: -155.728 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.080 local terms energy: -79.030251 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -20.503 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -233.838689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.838689 (E_RNA) where: Base-Base interactions energy: -149.078 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.196 local terms energy: -84.564575 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -7.273 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: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -163.142262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.142262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.142262 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -35.873 Base-Backbone interact. energy: -0.529 local terms energy: -62.820260 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -133.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.399793 (E_RNA) where: Base-Base interactions energy: -70.697 where: short stacking energy: -31.412 Base-Backbone interact. energy: -1.608 local terms energy: -61.094240 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -105.702488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.702488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.702488 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -35.903 Base-Backbone interact. energy: 2.454 local terms energy: -70.701867 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -92.373152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.373152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.373152 (E_RNA) where: Base-Base interactions energy: -28.776 where: short stacking energy: -28.413 Base-Backbone interact. energy: -0.206 local terms energy: -63.391087 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -90.647767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.647767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.647767 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -34.571 Base-Backbone interact. energy: 0.010 local terms energy: -55.142908 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -89.527064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.527064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.527064 (E_RNA) where: Base-Base interactions energy: -32.503 where: short stacking energy: -29.544 Base-Backbone interact. energy: 1.170 local terms energy: -58.194428 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -257.747806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.747806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.747806 (E_RNA) where: Base-Base interactions energy: -167.044 where: short stacking energy: -76.009 Base-Backbone interact. energy: -0.011 local terms energy: -90.692901 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -247.393964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.393964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.393964 (E_RNA) where: Base-Base interactions energy: -162.760 where: short stacking energy: -78.868 Base-Backbone interact. energy: -0.050 local terms energy: -84.583951 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -239.488804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.488804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.488804 (E_RNA) where: Base-Base interactions energy: -152.511 where: short stacking energy: -73.994 Base-Backbone interact. energy: -0.092 local terms energy: -86.886297 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -237.625745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.625745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.625745 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -64.511 Base-Backbone interact. energy: -0.013 local terms energy: -85.708009 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.531 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -166.440128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.440128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.440128 (E_RNA) where: Base-Base interactions energy: -95.272 where: short stacking energy: -47.117 Base-Backbone interact. energy: -0.400 local terms energy: -70.767468 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -134.708643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.708643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.708643 (E_RNA) where: Base-Base interactions energy: -71.550 where: short stacking energy: -37.678 Base-Backbone interact. energy: -0.264 local terms energy: -62.895262 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.156 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -98.397851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.397851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.397851 (E_RNA) where: Base-Base interactions energy: -34.038 where: short stacking energy: -29.762 Base-Backbone interact. energy: 0.191 local terms energy: -64.550849 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -5.488 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -88.408738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.408738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.408738 (E_RNA) where: Base-Base interactions energy: -36.756 where: short stacking energy: -31.785 Base-Backbone interact. energy: 1.987 local terms energy: -53.639728 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -7.054 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: 175 Temperature: 1.300000 Total energy: -98.092368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.092368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.092368 (E_RNA) where: Base-Base interactions energy: -33.579 where: short stacking energy: -33.579 Base-Backbone interact. energy: -0.005 local terms energy: -64.509073 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -77.297851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.297851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.297851 (E_RNA) where: Base-Base interactions energy: -25.981 where: short stacking energy: -25.981 Base-Backbone interact. energy: -0.171 local terms energy: -51.146393 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: 1.786 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: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -253.374200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.374200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.374200 (E_RNA) where: Base-Base interactions energy: -162.387 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.008 local terms energy: -90.979693 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -247.526506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.526506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.526506 (E_RNA) where: Base-Base interactions energy: -153.387 where: short stacking energy: -71.999 Base-Backbone interact. energy: -0.044 local terms energy: -94.095308 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -235.720211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.720211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.720211 (E_RNA) where: Base-Base interactions energy: -156.169 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.312 local terms energy: -79.238790 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -21.775 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -212.625098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.625098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.625098 (E_RNA) where: Base-Base interactions energy: -137.434 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.025 local terms energy: -75.166307 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -153.966243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.966243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.966243 (E_RNA) where: Base-Base interactions energy: -86.271 where: short stacking energy: -47.908 Base-Backbone interact. energy: -0.246 local terms energy: -67.448903 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -10.838 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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -131.591867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.591867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.591867 (E_RNA) where: Base-Base interactions energy: -67.980 where: short stacking energy: -36.813 Base-Backbone interact. energy: 0.382 local terms energy: -63.993416 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -92.055471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.055471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.055471 (E_RNA) where: Base-Base interactions energy: -41.728 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.814 local terms energy: -49.513462 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -86.737379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.737379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.737379 (E_RNA) where: Base-Base interactions energy: -28.937 where: short stacking energy: -25.301 Base-Backbone interact. energy: -0.490 local terms energy: -57.309799 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -8.265 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -83.417591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.417591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.417591 (E_RNA) where: Base-Base interactions energy: -20.926 where: short stacking energy: -19.639 Base-Backbone interact. energy: -0.167 local terms energy: -62.324812 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -4.170 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -89.010544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.010544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.010544 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -28.820 Base-Backbone interact. energy: 1.876 local terms energy: -58.312306 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -262.166329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.166329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.166329 (E_RNA) where: Base-Base interactions energy: -169.116 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.011 local terms energy: -93.039712 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -23.930 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -249.071566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.071566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.071566 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -76.355 Base-Backbone interact. energy: 0.224 local terms energy: -87.317727 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -245.043431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.043431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.043431 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -70.063 Base-Backbone interact. energy: -0.219 local terms energy: -95.702821 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -197.832452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.832452 (E_RNA) where: Base-Base interactions energy: -122.952 where: short stacking energy: -60.993 Base-Backbone interact. energy: 0.245 local terms energy: -75.125299 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -159.391803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.391803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.391803 (E_RNA) where: Base-Base interactions energy: -94.672 where: short stacking energy: -49.459 Base-Backbone interact. energy: -0.068 local terms energy: -64.650859 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -111.641510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.641510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.641510 (E_RNA) where: Base-Base interactions energy: -50.779 where: short stacking energy: -28.135 Base-Backbone interact. energy: -0.111 local terms energy: -60.752091 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -107.482525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.482525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.482525 (E_RNA) where: Base-Base interactions energy: -42.213 where: short stacking energy: -37.569 Base-Backbone interact. energy: 1.290 local terms energy: -66.559539 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -91.029218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.029218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.029218 (E_RNA) where: Base-Base interactions energy: -26.949 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.066 local terms energy: -64.013889 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -9.282 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -89.069158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.069158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.069158 (E_RNA) where: Base-Base interactions energy: -39.567 where: short stacking energy: -24.870 Base-Backbone interact. energy: -0.447 local terms energy: -49.054967 where: bonds (distance) C4'-P energy: -9.251 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -80.845166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.845166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.845166 (E_RNA) where: Base-Base interactions energy: -31.053 where: short stacking energy: -27.481 Base-Backbone interact. energy: -0.342 local terms energy: -49.449550 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: 5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -259.483175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.483175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.483175 (E_RNA) where: Base-Base interactions energy: -165.974 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.001 local terms energy: -93.507582 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -23.385 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -254.128243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.128243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.128243 (E_RNA) where: Base-Base interactions energy: -178.799 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.032 local terms energy: -75.297214 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -250.899007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.899007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.899007 (E_RNA) where: Base-Base interactions energy: -158.421 where: short stacking energy: -78.674 Base-Backbone interact. energy: -0.006 local terms energy: -92.471971 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -178.296402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.296402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.296402 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -56.864 Base-Backbone interact. energy: -0.054 local terms energy: -79.024775 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -162.072248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.072248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.072248 (E_RNA) where: Base-Base interactions energy: -94.776 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.181 local terms energy: -67.115777 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -8.643 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -113.629563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.629563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.629563 (E_RNA) where: Base-Base interactions energy: -54.567 where: short stacking energy: -27.326 Base-Backbone interact. energy: -0.280 local terms energy: -58.782983 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -95.391237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391237 (E_RNA) where: Base-Base interactions energy: -42.398 where: short stacking energy: -23.397 Base-Backbone interact. energy: -0.356 local terms energy: -52.636557 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -97.814347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.814347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.814347 (E_RNA) where: Base-Base interactions energy: -35.854 where: short stacking energy: -17.195 Base-Backbone interact. energy: 2.463 local terms energy: -64.424177 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: 3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -91.125048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.125048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.125048 (E_RNA) where: Base-Base interactions energy: -30.510 where: short stacking energy: -22.201 Base-Backbone interact. energy: -0.074 local terms energy: -60.541806 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -92.630521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.630521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.630521 (E_RNA) where: Base-Base interactions energy: -30.485 where: short stacking energy: -25.883 Base-Backbone interact. energy: -0.189 local terms energy: -61.956688 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -270.653887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.653887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.653887 (E_RNA) where: Base-Base interactions energy: -176.372 where: short stacking energy: -85.259 Base-Backbone interact. energy: -0.002 local terms energy: -94.280615 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -27.876 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -252.527262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.527262 (E_RNA) where: Base-Base interactions energy: -165.204 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.119 local terms energy: -87.204368 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -237.654196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.654196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.654196 (E_RNA) where: Base-Base interactions energy: -162.784 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.161 local terms energy: -74.708769 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -153.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.940980 (E_RNA) where: Base-Base interactions energy: -97.426 where: short stacking energy: -43.645 Base-Backbone interact. energy: -0.358 local terms energy: -56.156776 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -7.272 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -170.613857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.613857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.613857 (E_RNA) where: Base-Base interactions energy: -99.395 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.004 local terms energy: -71.214269 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -111.524822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.524822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.524822 (E_RNA) where: Base-Base interactions energy: -52.232 where: short stacking energy: -30.647 Base-Backbone interact. energy: -0.191 local terms energy: -59.101495 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: 0.428 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -103.270572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.270572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.270572 (E_RNA) where: Base-Base interactions energy: -38.298 where: short stacking energy: -30.265 Base-Backbone interact. energy: 0.038 local terms energy: -65.010007 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -96.499911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.499911 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -37.564 Base-Backbone interact. energy: 0.065 local terms energy: -54.760537 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -5.688 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: 179 Temperature: 1.300000 Total energy: -86.185194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.185194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.185194 (E_RNA) where: Base-Base interactions energy: -30.587 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.383 local terms energy: -55.214725 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -83.297792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.297792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.297792 (E_RNA) where: Base-Base interactions energy: -29.126 where: short stacking energy: -26.718 Base-Backbone interact. energy: 0.986 local terms energy: -55.157692 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -262.702586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.702586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.702586 (E_RNA) where: Base-Base interactions energy: -167.174 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.023 local terms energy: -95.505903 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -246.638118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.638118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.638118 (E_RNA) where: Base-Base interactions energy: -158.023 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.005 local terms energy: -88.610477 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -246.692054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.692054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.692054 (E_RNA) where: Base-Base interactions energy: -162.296 where: short stacking energy: -71.000 Base-Backbone interact. energy: 0.191 local terms energy: -84.587410 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -9.690 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -186.593802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593802 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -48.056 Base-Backbone interact. energy: -0.464 local terms energy: -73.884695 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -174.869934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.869934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.869934 (E_RNA) where: Base-Base interactions energy: -98.999 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.301 local terms energy: -75.570552 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -137.646325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.646325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.646325 (E_RNA) where: Base-Base interactions energy: -65.393 where: short stacking energy: -40.965 Base-Backbone interact. energy: 0.556 local terms energy: -72.809155 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -5.831 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -101.890164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.890164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890164 (E_RNA) where: Base-Base interactions energy: -32.358 where: short stacking energy: -24.245 Base-Backbone interact. energy: -0.608 local terms energy: -68.924423 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -86.010882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.010882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.010882 (E_RNA) where: Base-Base interactions energy: -30.261 where: short stacking energy: -30.261 Base-Backbone interact. energy: -0.472 local terms energy: -55.278216 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -10.147 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -100.237805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.237805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.237805 (E_RNA) where: Base-Base interactions energy: -39.509 where: short stacking energy: -36.460 Base-Backbone interact. energy: 0.980 local terms energy: -61.707907 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -86.348969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.348969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.348969 (E_RNA) where: Base-Base interactions energy: -22.480 where: short stacking energy: -18.186 Base-Backbone interact. energy: 0.038 local terms energy: -63.906983 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -254.096668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.096668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.096668 (E_RNA) where: Base-Base interactions energy: -164.655 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.005 local terms energy: -89.436926 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -252.217572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.217572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.217572 (E_RNA) where: Base-Base interactions energy: -161.037 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.006 local terms energy: -91.174733 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.093 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -244.615896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.615896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.615896 (E_RNA) where: Base-Base interactions energy: -158.806 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.011 local terms energy: -85.799022 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -187.728396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.728396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.728396 (E_RNA) where: Base-Base interactions energy: -106.388 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.298 local terms energy: -81.042116 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -15.009 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -146.563005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.563005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.563005 (E_RNA) where: Base-Base interactions energy: -81.263 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.111 local terms energy: -65.188410 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -100.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.610992 (E_RNA) where: Base-Base interactions energy: -33.015 where: short stacking energy: -24.540 Base-Backbone interact. energy: -1.230 local terms energy: -66.365979 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -111.327648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.327648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.327648 (E_RNA) where: Base-Base interactions energy: -50.106 where: short stacking energy: -42.361 Base-Backbone interact. energy: -0.964 local terms energy: -60.257428 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -92.393856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.393856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.393856 (E_RNA) where: Base-Base interactions energy: -28.860 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.132 local terms energy: -63.401199 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -91.484450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.484450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.484450 (E_RNA) where: Base-Base interactions energy: -26.685 where: short stacking energy: -24.058 Base-Backbone interact. energy: 0.418 local terms energy: -65.217371 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -78.550257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.550257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.550257 (E_RNA) where: Base-Base interactions energy: -30.987 where: short stacking energy: -23.258 Base-Backbone interact. energy: -0.708 local terms energy: -46.855401 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -11.171 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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -256.703914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.703914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.703914 (E_RNA) where: Base-Base interactions energy: -171.310 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.044 local terms energy: -85.350072 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -253.812093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.812093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.812093 (E_RNA) where: Base-Base interactions energy: -164.833 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.003 local terms energy: -88.975544 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -250.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.830977 (E_RNA) where: Base-Base interactions energy: -162.110 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.005 local terms energy: -88.716204 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -25.150 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -221.425671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.425671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.425671 (E_RNA) where: Base-Base interactions energy: -137.850 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.423 local terms energy: -83.152587 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -156.510964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.510964 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -44.674 Base-Backbone interact. energy: -0.227 local terms energy: -73.346870 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -111.831180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.831180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.831180 (E_RNA) where: Base-Base interactions energy: -47.615 where: short stacking energy: -47.615 Base-Backbone interact. energy: -0.096 local terms energy: -64.120428 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -9.563 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -97.579394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.579394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.579394 (E_RNA) where: Base-Base interactions energy: -39.050 where: short stacking energy: -39.050 Base-Backbone interact. energy: -0.236 local terms energy: -58.294025 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -91.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.741236 (E_RNA) where: Base-Base interactions energy: -45.517 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.398 local terms energy: -45.826170 where: bonds (distance) C4'-P energy: -3.647 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -99.855875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.855875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.855875 (E_RNA) where: Base-Base interactions energy: -32.991 where: short stacking energy: -32.991 Base-Backbone interact. energy: 0.165 local terms energy: -67.029942 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -84.091986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.091986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.091986 (E_RNA) where: Base-Base interactions energy: -29.547 where: short stacking energy: -23.449 Base-Backbone interact. energy: 0.706 local terms energy: -55.251258 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -268.514113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.514113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.514113 (E_RNA) where: Base-Base interactions energy: -170.961 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.017 local terms energy: -97.535502 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -251.085957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.085957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.085957 (E_RNA) where: Base-Base interactions energy: -164.907 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.042 local terms energy: -86.137180 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -249.657227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.657227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.657227 (E_RNA) where: Base-Base interactions energy: -163.655 where: short stacking energy: -70.600 Base-Backbone interact. energy: -0.049 local terms energy: -85.953684 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -235.391638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.391638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.391638 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -69.680 Base-Backbone interact. energy: 0.106 local terms energy: -76.949028 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -5.262 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -167.939540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.939540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.939540 (E_RNA) where: Base-Base interactions energy: -101.399 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.035 local terms energy: -66.504962 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -111.861542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.861542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.861542 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -43.193 Base-Backbone interact. energy: 0.301 local terms energy: -68.969042 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -14.285 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -99.355215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.355215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.355215 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -27.036 Base-Backbone interact. energy: -0.207 local terms energy: -63.463321 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -8.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -95.068566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.068566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.068566 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -29.803 Base-Backbone interact. energy: -0.341 local terms energy: -50.041593 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -0.281 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -91.831473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.831473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.831473 (E_RNA) where: Base-Base interactions energy: -36.930 where: short stacking energy: -33.661 Base-Backbone interact. energy: -0.138 local terms energy: -54.763407 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -3.914 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -82.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.985148 (E_RNA) where: Base-Base interactions energy: -30.375 where: short stacking energy: -23.546 Base-Backbone interact. energy: -0.097 local terms energy: -52.512876 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -7.194 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -249.768013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.768013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.768013 (E_RNA) where: Base-Base interactions energy: -161.373 where: short stacking energy: -70.204 Base-Backbone interact. energy: -0.007 local terms energy: -88.387891 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -260.599127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.599127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.599127 (E_RNA) where: Base-Base interactions energy: -170.063 where: short stacking energy: -78.129 Base-Backbone interact. energy: -0.090 local terms energy: -90.446909 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -249.486882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.486882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.486882 (E_RNA) where: Base-Base interactions energy: -162.084 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.004 local terms energy: -87.398317 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -221.759902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.759902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.759902 (E_RNA) where: Base-Base interactions energy: -156.439 where: short stacking energy: -65.527 Base-Backbone interact. energy: 0.960 local terms energy: -66.280800 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -14.910 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -183.949078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.949078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.949078 (E_RNA) where: Base-Base interactions energy: -112.720 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.051 local terms energy: -71.178713 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -104.453737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.453737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.453737 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.651 local terms energy: -60.187887 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -107.732714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.732714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.732714 (E_RNA) where: Base-Base interactions energy: -48.709 where: short stacking energy: -25.800 Base-Backbone interact. energy: 0.861 local terms energy: -59.884499 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -93.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.394791 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.020 local terms energy: -55.290781 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -85.149117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.149117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.149117 (E_RNA) where: Base-Base interactions energy: -28.801 where: short stacking energy: -24.628 Base-Backbone interact. energy: -1.425 local terms energy: -54.922461 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -10.251 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -90.117043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.117043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.117043 (E_RNA) where: Base-Base interactions energy: -30.555 where: short stacking energy: -30.555 Base-Backbone interact. energy: 0.803 local terms energy: -60.364954 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -12.663 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -258.232427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.232427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.232427 (E_RNA) where: Base-Base interactions energy: -161.129 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.021 local terms energy: -97.081791 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -243.855733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.855733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.855733 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -64.059 Base-Backbone interact. energy: -0.370 local terms energy: -78.424218 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -248.308487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.308487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.308487 (E_RNA) where: Base-Base interactions energy: -161.758 where: short stacking energy: -70.779 Base-Backbone interact. energy: -0.053 local terms energy: -86.497691 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -225.475881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.475881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.475881 (E_RNA) where: Base-Base interactions energy: -150.016 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.441 local terms energy: -75.018304 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -182.782548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.782548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.782548 (E_RNA) where: Base-Base interactions energy: -116.835 where: short stacking energy: -56.845 Base-Backbone interact. energy: -0.183 local terms energy: -65.764358 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -105.790539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.790539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.790539 (E_RNA) where: Base-Base interactions energy: -39.483 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.120 local terms energy: -66.188163 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -113.139869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.139869 (E_RNA) where: Base-Base interactions energy: -43.750 where: short stacking energy: -38.875 Base-Backbone interact. energy: -0.018 local terms energy: -69.371203 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -95.080357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.080357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.080357 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -30.622 Base-Backbone interact. energy: -0.154 local terms energy: -47.193171 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -4.503 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: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -90.381479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.381479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.381479 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -17.334 Base-Backbone interact. energy: -0.339 local terms energy: -46.995049 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: 5.732 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -86.063081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.063081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.063081 (E_RNA) where: Base-Base interactions energy: -30.998 where: short stacking energy: -28.109 Base-Backbone interact. energy: -0.224 local terms energy: -54.841467 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -258.220418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.220418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.220418 (E_RNA) where: Base-Base interactions energy: -166.541 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.019 local terms energy: -91.659640 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -245.285422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.285422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.285422 (E_RNA) where: Base-Base interactions energy: -160.263 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.233 local terms energy: -84.789283 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -23.874 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -243.103588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.103588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.103588 (E_RNA) where: Base-Base interactions energy: -149.402 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.089 local terms energy: -93.613150 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.773 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: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -242.684836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.684836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.684836 (E_RNA) where: Base-Base interactions energy: -155.445 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.004 local terms energy: -87.235933 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -24.557 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -193.241061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.241061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.241061 (E_RNA) where: Base-Base interactions energy: -123.690 where: short stacking energy: -53.255 Base-Backbone interact. energy: -0.070 local terms energy: -69.480683 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -104.001713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.001713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.001713 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.467 local terms energy: -45.994824 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: 0.611 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -93.436762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.436762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.436762 (E_RNA) where: Base-Base interactions energy: -42.526 where: short stacking energy: -21.810 Base-Backbone interact. energy: -0.111 local terms energy: -50.799494 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -82.202905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.202905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.202905 (E_RNA) where: Base-Base interactions energy: -29.216 where: short stacking energy: -27.541 Base-Backbone interact. energy: -2.654 local terms energy: -50.333029 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -5.235 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -89.719316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.719316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.719316 (E_RNA) where: Base-Base interactions energy: -32.844 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.245 local terms energy: -56.629969 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -80.906672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.906672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.906672 (E_RNA) where: Base-Base interactions energy: -24.574 where: short stacking energy: -9.257 Base-Backbone interact. energy: -0.344 local terms energy: -55.988519 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -257.915050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.915050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.915050 (E_RNA) where: Base-Base interactions energy: -165.745 where: short stacking energy: -73.652 Base-Backbone interact. energy: -0.029 local terms energy: -92.140240 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -10.041 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: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -251.574683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.574683 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.468 local terms energy: -91.229377 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -234.021607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.021607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.021607 (E_RNA) where: Base-Base interactions energy: -156.521 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.038 local terms energy: -77.462498 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -207.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.734296 (E_RNA) where: Base-Base interactions energy: -130.237 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.531 local terms energy: -76.965814 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -12.978 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -223.734048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.734048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.734048 (E_RNA) where: Base-Base interactions energy: -154.549 where: short stacking energy: -59.394 Base-Backbone interact. energy: -0.579 local terms energy: -68.605291 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -110.764180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.764180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764180 (E_RNA) where: Base-Base interactions energy: -49.984 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.256 local terms energy: -60.524981 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -91.957366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.957366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.957366 (E_RNA) where: Base-Base interactions energy: -36.133 where: short stacking energy: -28.002 Base-Backbone interact. energy: 0.686 local terms energy: -56.510810 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -94.638152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.638152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.638152 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -28.676 Base-Backbone interact. energy: 0.857 local terms energy: -58.666522 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -9.956 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) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -84.253270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.253270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.253270 (E_RNA) where: Base-Base interactions energy: -26.182 where: short stacking energy: -23.297 Base-Backbone interact. energy: -0.561 local terms energy: -57.510176 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -2.534 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -71.997590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.997590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.997590 (E_RNA) where: Base-Base interactions energy: -13.270 where: short stacking energy: -13.188 Base-Backbone interact. energy: 0.003 local terms energy: -58.730540 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -4.240 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -247.157567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.157567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.157567 (E_RNA) where: Base-Base interactions energy: -157.664 where: short stacking energy: -78.742 Base-Backbone interact. energy: -0.064 local terms energy: -89.429726 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -257.098549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.098549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.098549 (E_RNA) where: Base-Base interactions energy: -169.955 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.034 local terms energy: -87.109962 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -239.414470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.414470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.414470 (E_RNA) where: Base-Base interactions energy: -153.973 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.177 local terms energy: -85.264523 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -13.415 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -202.492063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.492063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.492063 (E_RNA) where: Base-Base interactions energy: -125.760 where: short stacking energy: -39.551 Base-Backbone interact. energy: -0.553 local terms energy: -76.178838 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -9.672 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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -223.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.956079 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.224 local terms energy: -80.891424 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -99.516574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.516574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.516574 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -42.801 Base-Backbone interact. energy: 0.121 local terms energy: -56.601235 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -4.211 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -103.863235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.863235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.863235 (E_RNA) where: Base-Base interactions energy: -38.595 where: short stacking energy: -29.851 Base-Backbone interact. energy: 0.066 local terms energy: -65.334224 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -89.755539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.755539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.755539 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -29.196 Base-Backbone interact. energy: -1.124 local terms energy: -52.406297 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -10.132 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -103.073088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.073088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.073088 (E_RNA) where: Base-Base interactions energy: -38.886 where: short stacking energy: -26.487 Base-Backbone interact. energy: -0.244 local terms energy: -63.943136 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.575 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -83.706554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.706554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.706554 (E_RNA) where: Base-Base interactions energy: -28.941 where: short stacking energy: -19.713 Base-Backbone interact. energy: -0.262 local terms energy: -54.503904 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -8.323 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -239.920178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.920178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.920178 (E_RNA) where: Base-Base interactions energy: -152.930 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.300 local terms energy: -86.690750 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.373 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -259.734065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734065 (E_RNA) where: Base-Base interactions energy: -170.761 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.617 local terms energy: -88.356265 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -14.319 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -244.085771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.085771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.085771 (E_RNA) where: Base-Base interactions energy: -160.504 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.042 local terms energy: -83.540180 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -22.426 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -241.922587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.922587 (E_RNA) where: Base-Base interactions energy: -161.556 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.002 local terms energy: -80.364675 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -182.503147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.503147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.503147 (E_RNA) where: Base-Base interactions energy: -111.970 where: short stacking energy: -41.411 Base-Backbone interact. energy: -0.242 local terms energy: -70.290527 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -104.423902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.423902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.423902 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.046 local terms energy: -69.799447 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -95.532532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.532532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.532532 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -26.846 Base-Backbone interact. energy: 0.982 local terms energy: -63.378497 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -118.455123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.455123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.455123 (E_RNA) where: Base-Base interactions energy: -65.215 where: short stacking energy: -28.709 Base-Backbone interact. energy: -0.417 local terms energy: -52.823547 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -6.288 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -86.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.238400 (E_RNA) where: Base-Base interactions energy: -26.728 where: short stacking energy: -16.956 Base-Backbone interact. energy: -0.090 local terms energy: -59.420435 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -84.319353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.319353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.319353 (E_RNA) where: Base-Base interactions energy: -24.343 where: short stacking energy: -23.384 Base-Backbone interact. energy: -0.313 local terms energy: -59.663350 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -260.163649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.163649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.163649 (E_RNA) where: Base-Base interactions energy: -166.771 where: short stacking energy: -77.735 Base-Backbone interact. energy: -0.187 local terms energy: -93.205488 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -13.604 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -255.363170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.363170 (E_RNA) where: Base-Base interactions energy: -164.526 where: short stacking energy: -80.345 Base-Backbone interact. energy: 0.634 local terms energy: -91.471572 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -242.841256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.841256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.841256 (E_RNA) where: Base-Base interactions energy: -162.712 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.043 local terms energy: -80.086169 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -239.960103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.960103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.960103 (E_RNA) where: Base-Base interactions energy: -154.655 where: short stacking energy: -66.317 Base-Backbone interact. energy: -0.061 local terms energy: -85.244441 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -218.708083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.708083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.708083 (E_RNA) where: Base-Base interactions energy: -144.471 where: short stacking energy: -58.738 Base-Backbone interact. energy: 0.128 local terms energy: -74.364596 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -15.994 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -96.256203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.256203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.256203 (E_RNA) where: Base-Base interactions energy: -34.740 where: short stacking energy: -31.685 Base-Backbone interact. energy: -0.151 local terms energy: -61.365231 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -4.245 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -107.260148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.260148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.260148 (E_RNA) where: Base-Base interactions energy: -38.428 where: short stacking energy: -38.117 Base-Backbone interact. energy: -0.194 local terms energy: -68.637683 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -87.251653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.251653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.251653 (E_RNA) where: Base-Base interactions energy: -32.555 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.267 local terms energy: -54.430142 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -96.932356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.932356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.932356 (E_RNA) where: Base-Base interactions energy: -39.464 where: short stacking energy: -37.663 Base-Backbone interact. energy: -0.374 local terms energy: -57.094175 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -80.731232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.731232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.731232 (E_RNA) where: Base-Base interactions energy: -26.325 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.088 local terms energy: -54.317687 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -4.797 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: 191 Temperature: 0.900000 Total energy: -255.224741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.224741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.224741 (E_RNA) where: Base-Base interactions energy: -164.071 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.032 local terms energy: -91.121864 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -255.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.848067 (E_RNA) where: Base-Base interactions energy: -165.553 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.005 local terms energy: -90.290110 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -28.586 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -240.674855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.674855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.674855 (E_RNA) where: Base-Base interactions energy: -156.264 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.021 local terms energy: -84.389087 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -20.503 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -219.306449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.306449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.306449 (E_RNA) where: Base-Base interactions energy: -144.093 where: short stacking energy: -54.384 Base-Backbone interact. energy: 0.152 local terms energy: -75.365874 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -237.016923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.016923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.016923 (E_RNA) where: Base-Base interactions energy: -150.255 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.080 local terms energy: -86.682614 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.482 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -109.009347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.009347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.009347 (E_RNA) where: Base-Base interactions energy: -48.492 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.816 local terms energy: -59.701869 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -1.244 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -94.953412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.953412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.953412 (E_RNA) where: Base-Base interactions energy: -32.536 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.070 local terms energy: -62.346859 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -92.744334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.744334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.744334 (E_RNA) where: Base-Base interactions energy: -33.518 where: short stacking energy: -24.008 Base-Backbone interact. energy: -0.519 local terms energy: -58.706669 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -87.332270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.332270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.332270 (E_RNA) where: Base-Base interactions energy: -32.592 where: short stacking energy: -32.356 Base-Backbone interact. energy: -0.236 local terms energy: -54.504950 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -9.480 flat angles P-C4'-P energy: -9.040 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: 191 Temperature: 1.350000 Total energy: -81.597883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.597883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.597883 (E_RNA) where: Base-Base interactions energy: -25.274 where: short stacking energy: -20.574 Base-Backbone interact. energy: -0.602 local terms energy: -55.722310 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -14.077 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -265.847660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.847660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.847660 (E_RNA) where: Base-Base interactions energy: -174.087 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.002 local terms energy: -91.759248 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -26.600 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -248.478578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.478578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.478578 (E_RNA) where: Base-Base interactions energy: -155.293 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.030 local terms energy: -93.155652 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -241.879387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.879387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.879387 (E_RNA) where: Base-Base interactions energy: -155.662 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.019 local terms energy: -86.198296 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -209.862800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.862800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.862800 (E_RNA) where: Base-Base interactions energy: -141.653 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.535 local terms energy: -67.674796 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -191.268051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.268051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.268051 (E_RNA) where: Base-Base interactions energy: -112.646 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.462 local terms energy: -78.159536 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -93.575221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.575221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.575221 (E_RNA) where: Base-Base interactions energy: -36.940 where: short stacking energy: -30.301 Base-Backbone interact. energy: -0.514 local terms energy: -56.120877 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -92.979066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.979066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.979066 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -40.145 Base-Backbone interact. energy: -0.385 local terms energy: -53.249100 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -92.245538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.245538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.245538 (E_RNA) where: Base-Base interactions energy: -37.070 where: short stacking energy: -30.076 Base-Backbone interact. energy: -0.570 local terms energy: -54.606452 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -88.844364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.844364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.844364 (E_RNA) where: Base-Base interactions energy: -31.848 where: short stacking energy: -31.848 Base-Backbone interact. energy: -0.104 local terms energy: -56.892187 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -81.607627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.607627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.607627 (E_RNA) where: Base-Base interactions energy: -20.753 where: short stacking energy: -20.753 Base-Backbone interact. energy: -0.145 local terms energy: -60.709394 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -262.878309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878309 (E_RNA) where: Base-Base interactions energy: -168.890 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.047 local terms energy: -93.940903 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -25.091 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -246.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.343394 (E_RNA) where: Base-Base interactions energy: -161.185 where: short stacking energy: -74.053 Base-Backbone interact. energy: 0.235 local terms energy: -85.393447 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -21.428 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -244.105104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.105104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.105104 (E_RNA) where: Base-Base interactions energy: -162.878 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.084 local terms energy: -81.142840 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -6.624 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: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -212.438840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.438840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.438840 (E_RNA) where: Base-Base interactions energy: -140.539 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.394 local terms energy: -71.505680 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -14.770 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -172.988114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.988114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.988114 (E_RNA) where: Base-Base interactions energy: -103.199 where: short stacking energy: -40.919 Base-Backbone interact. energy: -0.444 local terms energy: -69.344524 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -101.471087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.471087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471087 (E_RNA) where: Base-Base interactions energy: -49.752 where: short stacking energy: -23.721 Base-Backbone interact. energy: -0.550 local terms energy: -51.169652 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -88.967616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.967616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.967616 (E_RNA) where: Base-Base interactions energy: -32.162 where: short stacking energy: -27.967 Base-Backbone interact. energy: 0.367 local terms energy: -57.172612 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -96.070729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.070729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.070729 (E_RNA) where: Base-Base interactions energy: -47.278 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.196 local terms energy: -48.596664 where: bonds (distance) C4'-P energy: -8.248 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -92.834854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.834854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.834854 (E_RNA) where: Base-Base interactions energy: -31.875 where: short stacking energy: -31.798 Base-Backbone interact. energy: -0.214 local terms energy: -60.746007 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -80.292183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.292183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.292183 (E_RNA) where: Base-Base interactions energy: -41.900 where: short stacking energy: -25.027 Base-Backbone interact. energy: -0.303 local terms energy: -38.089873 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -251.740706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.740706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.740706 (E_RNA) where: Base-Base interactions energy: -161.425 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.068 local terms energy: -90.247659 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -14.751 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -249.973969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.973969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.973969 (E_RNA) where: Base-Base interactions energy: -156.083 where: short stacking energy: -66.951 Base-Backbone interact. energy: -0.104 local terms energy: -93.787357 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -246.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.201538 (E_RNA) where: Base-Base interactions energy: -160.104 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.162 local terms energy: -85.936294 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -13.230 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -215.551249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.551249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.551249 (E_RNA) where: Base-Base interactions energy: -140.369 where: short stacking energy: -55.497 Base-Backbone interact. energy: -0.202 local terms energy: -74.980604 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -177.975504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.975504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.975504 (E_RNA) where: Base-Base interactions energy: -111.678 where: short stacking energy: -51.245 Base-Backbone interact. energy: -0.932 local terms energy: -65.366088 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -8.456 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -100.460648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.460648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.460648 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -25.918 Base-Backbone interact. energy: -0.161 local terms energy: -52.766922 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -100.659012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.659012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.659012 (E_RNA) where: Base-Base interactions energy: -34.057 where: short stacking energy: -29.161 Base-Backbone interact. energy: -0.066 local terms energy: -66.536168 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -86.311882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.311882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.311882 (E_RNA) where: Base-Base interactions energy: -33.115 where: short stacking energy: -25.326 Base-Backbone interact. energy: 0.684 local terms energy: -53.881658 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -81.860564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.860564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.860564 (E_RNA) where: Base-Base interactions energy: -29.748 where: short stacking energy: -28.761 Base-Backbone interact. energy: -0.260 local terms energy: -51.852876 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -79.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.476824 (E_RNA) where: Base-Base interactions energy: -28.905 where: short stacking energy: -26.442 Base-Backbone interact. energy: -0.210 local terms energy: -50.362406 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -254.250831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.250831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.250831 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.001 local terms energy: -91.028475 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -24.569 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: 195 Temperature: 0.950000 Total energy: -253.085836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.085836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.085836 (E_RNA) where: Base-Base interactions energy: -165.966 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.001 local terms energy: -87.118522 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -22.510 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -252.987351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.987351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.987351 (E_RNA) where: Base-Base interactions energy: -168.732 where: short stacking energy: -75.413 Base-Backbone interact. energy: -0.245 local terms energy: -84.009782 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -184.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.079627 (E_RNA) where: Base-Base interactions energy: -109.623 where: short stacking energy: -48.873 Base-Backbone interact. energy: 1.060 local terms energy: -75.517031 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -208.374181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.374181 (E_RNA) where: Base-Base interactions energy: -134.412 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.339 local terms energy: -73.622650 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -92.108934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.108934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.108934 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -20.057 Base-Backbone interact. energy: -0.130 local terms energy: -56.052041 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -10.799 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -104.068743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.068743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.068743 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.152 local terms energy: -59.425468 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -87.419346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.419346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.419346 (E_RNA) where: Base-Base interactions energy: -30.805 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.443 local terms energy: -56.172039 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -9.166 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -91.603513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.603513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.603513 (E_RNA) where: Base-Base interactions energy: -34.831 where: short stacking energy: -23.170 Base-Backbone interact. energy: -0.283 local terms energy: -56.490284 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -85.341097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.341097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.341097 (E_RNA) where: Base-Base interactions energy: -35.307 where: short stacking energy: -28.311 Base-Backbone interact. energy: -0.074 local terms energy: -49.960814 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: 1.381 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -263.221966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.221966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.221966 (E_RNA) where: Base-Base interactions energy: -170.055 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.003 local terms energy: -93.164400 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -250.501226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.501226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.501226 (E_RNA) where: Base-Base interactions energy: -166.704 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.092 local terms energy: -83.704681 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -238.710104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.710104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.710104 (E_RNA) where: Base-Base interactions energy: -156.779 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.513 local terms energy: -81.418454 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -164.164830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.164830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.164830 (E_RNA) where: Base-Base interactions energy: -94.173 where: short stacking energy: -41.123 Base-Backbone interact. energy: -0.300 local terms energy: -69.692317 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -7.816 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -192.404975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.404975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.404975 (E_RNA) where: Base-Base interactions energy: -123.053 where: short stacking energy: -44.108 Base-Backbone interact. energy: -0.497 local terms energy: -68.855010 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -103.672012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.672012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.672012 (E_RNA) where: Base-Base interactions energy: -47.638 where: short stacking energy: -27.944 Base-Backbone interact. energy: 2.074 local terms energy: -58.108191 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -115.078637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.078637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.078637 (E_RNA) where: Base-Base interactions energy: -62.655 where: short stacking energy: -38.396 Base-Backbone interact. energy: -0.974 local terms energy: -51.449769 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -8.921 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -85.596579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.596579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.596579 (E_RNA) where: Base-Base interactions energy: -32.928 where: short stacking energy: -22.950 Base-Backbone interact. energy: -0.191 local terms energy: -52.477072 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: 4.277 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -83.673093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.673093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.673093 (E_RNA) where: Base-Base interactions energy: -27.839 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.122 local terms energy: -55.712375 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -79.789676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.789676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.789676 (E_RNA) where: Base-Base interactions energy: -25.617 where: short stacking energy: -25.617 Base-Backbone interact. energy: 0.838 local terms energy: -55.010398 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -267.398392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.398392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.398392 (E_RNA) where: Base-Base interactions energy: -179.897 where: short stacking energy: -87.114 Base-Backbone interact. energy: -0.021 local terms energy: -87.480604 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -252.491569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.491569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.491569 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -80.143 Base-Backbone interact. energy: -0.037 local terms energy: -80.474617 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -245.842737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.842737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.842737 (E_RNA) where: Base-Base interactions energy: -155.639 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.125 local terms energy: -90.078879 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.476 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -196.338918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.338918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.338918 (E_RNA) where: Base-Base interactions energy: -120.415 where: short stacking energy: -40.037 Base-Backbone interact. energy: -1.238 local terms energy: -74.685840 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -13.883 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -175.009450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.009450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.009450 (E_RNA) where: Base-Base interactions energy: -109.145 where: short stacking energy: -45.534 Base-Backbone interact. energy: -0.716 local terms energy: -65.148324 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -132.109839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.109839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.109839 (E_RNA) where: Base-Base interactions energy: -63.480 where: short stacking energy: -40.255 Base-Backbone interact. energy: -0.400 local terms energy: -68.229924 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -93.252061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.252061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.252061 (E_RNA) where: Base-Base interactions energy: -40.690 where: short stacking energy: -30.608 Base-Backbone interact. energy: 0.172 local terms energy: -52.734045 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -8.018 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -108.788568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.788568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.788568 (E_RNA) where: Base-Base interactions energy: -52.975 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.488 local terms energy: -55.325289 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -91.245120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.245120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.245120 (E_RNA) where: Base-Base interactions energy: -30.246 where: short stacking energy: -30.246 Base-Backbone interact. energy: 1.338 local terms energy: -62.337780 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -84.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.231667 (E_RNA) where: Base-Base interactions energy: -21.365 where: short stacking energy: -17.846 Base-Backbone interact. energy: -0.200 local terms energy: -62.667026 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: 2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -264.634447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.634447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.634447 (E_RNA) where: Base-Base interactions energy: -164.142 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.069 local terms energy: -100.423397 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -252.550892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.550892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.550892 (E_RNA) where: Base-Base interactions energy: -164.463 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.028 local terms energy: -88.059737 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.421 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -229.059533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.059533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.059533 (E_RNA) where: Base-Base interactions energy: -141.358 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.023 local terms energy: -87.678414 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -193.486453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.486453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.486453 (E_RNA) where: Base-Base interactions energy: -124.944 where: short stacking energy: -53.913 Base-Backbone interact. energy: -0.404 local terms energy: -68.138982 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -170.929387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.929387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.929387 (E_RNA) where: Base-Base interactions energy: -95.872 where: short stacking energy: -42.942 Base-Backbone interact. energy: -0.531 local terms energy: -74.526633 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -125.905517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.905517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.905517 (E_RNA) where: Base-Base interactions energy: -54.653 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.425 local terms energy: -70.827461 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -94.376161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.376161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.376161 (E_RNA) where: Base-Base interactions energy: -35.900 where: short stacking energy: -26.480 Base-Backbone interact. energy: -0.286 local terms energy: -58.190028 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: 1.036 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: 198 Temperature: 1.250000 Total energy: -125.858251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.858251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.858251 (E_RNA) where: Base-Base interactions energy: -70.211 where: short stacking energy: -35.989 Base-Backbone interact. energy: 1.447 local terms energy: -57.093850 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -2.064 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -91.689916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.689916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.689916 (E_RNA) where: Base-Base interactions energy: -35.001 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.354 local terms energy: -56.335055 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -80.779479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.779479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.779479 (E_RNA) where: Base-Base interactions energy: -28.616 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.235 local terms energy: -51.928888 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -262.438585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.438585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.438585 (E_RNA) where: Base-Base interactions energy: -172.766 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.002 local terms energy: -89.670355 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -249.072752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.072752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.072752 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -80.754 Base-Backbone interact. energy: 0.042 local terms energy: -91.425547 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -14.573 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -242.020194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.020194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.020194 (E_RNA) where: Base-Base interactions energy: -162.791 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.034 local terms energy: -79.195604 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -6.144 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -198.490080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.490080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.490080 (E_RNA) where: Base-Base interactions energy: -124.078 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.381 local terms energy: -74.030937 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -172.249338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.249338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249338 (E_RNA) where: Base-Base interactions energy: -110.528 where: short stacking energy: -46.427 Base-Backbone interact. energy: -0.166 local terms energy: -61.555804 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -109.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.974879 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -44.205 Base-Backbone interact. energy: -0.066 local terms energy: -57.827822 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -2.639 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -93.749201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.749201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.749201 (E_RNA) where: Base-Base interactions energy: -40.378 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.693 local terms energy: -52.678887 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -90.564929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.564929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.564929 (E_RNA) where: Base-Base interactions energy: -32.775 where: short stacking energy: -33.475 Base-Backbone interact. energy: 2.458 local terms energy: -60.247525 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -88.302730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.302730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.302730 (E_RNA) where: Base-Base interactions energy: -36.580 where: short stacking energy: -19.298 Base-Backbone interact. energy: -0.290 local terms energy: -51.432376 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: 0.473 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -88.546774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.546774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.546774 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -24.507 Base-Backbone interact. energy: -1.630 local terms energy: -54.109485 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -259.959211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.959211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.959211 (E_RNA) where: Base-Base interactions energy: -172.271 where: short stacking energy: -74.828 Base-Backbone interact. energy: 0.981 local terms energy: -88.669619 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -254.477963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.477963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.477963 (E_RNA) where: Base-Base interactions energy: -164.436 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.033 local terms energy: -90.009398 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -11.457 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -241.079348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.079348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.079348 (E_RNA) where: Base-Base interactions energy: -152.012 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.326 local terms energy: -88.741863 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -180.225739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.225739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.225739 (E_RNA) where: Base-Base interactions energy: -104.189 where: short stacking energy: -47.107 Base-Backbone interact. energy: -0.249 local terms energy: -75.788196 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -171.738246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.738246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.738246 (E_RNA) where: Base-Base interactions energy: -98.149 where: short stacking energy: -53.189 Base-Backbone interact. energy: -0.131 local terms energy: -73.458074 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -102.159703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.159703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.159703 (E_RNA) where: Base-Base interactions energy: -41.528 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.236 local terms energy: -60.395462 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -1.022 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -97.413558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.413558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.413558 (E_RNA) where: Base-Base interactions energy: -32.938 where: short stacking energy: -32.545 Base-Backbone interact. energy: 0.483 local terms energy: -64.958966 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -7.757 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: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -88.968934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.968934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.968934 (E_RNA) where: Base-Base interactions energy: -36.273 where: short stacking energy: -25.769 Base-Backbone interact. energy: -0.329 local terms energy: -52.367047 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: 1.138 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -90.619020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.619020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.619020 (E_RNA) where: Base-Base interactions energy: -31.390 where: short stacking energy: -23.006 Base-Backbone interact. energy: -0.734 local terms energy: -58.495790 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: 1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -93.752484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.752484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.752484 (E_RNA) where: Base-Base interactions energy: -32.820 where: short stacking energy: -25.663 Base-Backbone interact. energy: -0.013 local terms energy: -60.919329 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -252.123262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.123262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.123262 (E_RNA) where: Base-Base interactions energy: -162.110 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.092 local terms energy: -89.921969 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -257.854404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.854404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.854404 (E_RNA) where: Base-Base interactions energy: -161.731 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.013 local terms energy: -96.111169 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -14.351 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -244.228826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.228826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.228826 (E_RNA) where: Base-Base interactions energy: -153.773 where: short stacking energy: -75.344 Base-Backbone interact. energy: -0.089 local terms energy: -90.367297 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -185.912413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.912413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.912413 (E_RNA) where: Base-Base interactions energy: -108.110 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.094 local terms energy: -77.708479 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -19.222 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -168.699485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.699485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.699485 (E_RNA) where: Base-Base interactions energy: -100.258 where: short stacking energy: -42.734 Base-Backbone interact. energy: -0.399 local terms energy: -68.041996 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -105.589379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589379 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -40.038 Base-Backbone interact. energy: -0.100 local terms energy: -57.579124 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -95.100097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.100097 (E_RNA) where: Base-Base interactions energy: -37.097 where: short stacking energy: -33.433 Base-Backbone interact. energy: -0.116 local terms energy: -57.886752 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -3.060 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -92.784215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.784215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.784215 (E_RNA) where: Base-Base interactions energy: -34.965 where: short stacking energy: -23.349 Base-Backbone interact. energy: -0.495 local terms energy: -57.323844 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -8.169 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -104.458262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.458262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.458262 (E_RNA) where: Base-Base interactions energy: -51.261 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.188 local terms energy: -53.009376 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -82.849707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.849707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.849707 (E_RNA) where: Base-Base interactions energy: -27.508 where: short stacking energy: -18.473 Base-Backbone interact. energy: 1.352 local terms energy: -56.693751 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -251.521496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.521496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.521496 (E_RNA) where: Base-Base interactions energy: -157.165 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.028 local terms energy: -94.328774 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -23.921 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -251.756856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.756856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.756856 (E_RNA) where: Base-Base interactions energy: -165.080 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.106 local terms energy: -86.571554 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -11.111 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: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -247.135431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.135431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.135431 (E_RNA) where: Base-Base interactions energy: -157.328 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.013 local terms energy: -89.794212 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -23.189 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: 202 Temperature: 1.050000 Total energy: -181.022512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.022512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.022512 (E_RNA) where: Base-Base interactions energy: -105.882 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.196 local terms energy: -74.944575 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -169.047832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.047832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.047832 (E_RNA) where: Base-Base interactions energy: -104.166 where: short stacking energy: -48.127 Base-Backbone interact. energy: -0.110 local terms energy: -64.771478 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -9.146 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -108.576797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.576797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.576797 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.051 local terms energy: -61.890203 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -101.058690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.058690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.058690 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -30.713 Base-Backbone interact. energy: -0.052 local terms energy: -60.361426 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -91.117659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.117659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.117659 (E_RNA) where: Base-Base interactions energy: -29.190 where: short stacking energy: -29.278 Base-Backbone interact. energy: -0.221 local terms energy: -61.706641 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -81.202995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.202995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.202995 (E_RNA) where: Base-Base interactions energy: -25.648 where: short stacking energy: -25.648 Base-Backbone interact. energy: -0.187 local terms energy: -55.368332 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -101.515386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.515386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.515386 (E_RNA) where: Base-Base interactions energy: -42.268 where: short stacking energy: -28.626 Base-Backbone interact. energy: -0.215 local terms energy: -59.032223 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -257.638518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.638518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.638518 (E_RNA) where: Base-Base interactions energy: -170.256 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.478 local terms energy: -86.904350 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -20.547 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -255.495255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.495255 (E_RNA) where: Base-Base interactions energy: -162.337 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.008 local terms energy: -93.150991 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -23.449 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -231.076737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.076737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.076737 (E_RNA) where: Base-Base interactions energy: -145.918 where: short stacking energy: -67.039 Base-Backbone interact. energy: 0.079 local terms energy: -85.238345 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -183.193913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.193913 (E_RNA) where: Base-Base interactions energy: -101.950 where: short stacking energy: -49.417 Base-Backbone interact. energy: -0.117 local terms energy: -81.126962 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -13.339 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -174.799050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.799050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.799050 (E_RNA) where: Base-Base interactions energy: -106.319 where: short stacking energy: -47.145 Base-Backbone interact. energy: -0.309 local terms energy: -68.170462 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -16.023 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -107.878971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.878971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.878971 (E_RNA) where: Base-Base interactions energy: -46.616 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.534 local terms energy: -60.728495 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: -7.673 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -104.060308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.060308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.060308 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -33.863 Base-Backbone interact. energy: -0.123 local terms energy: -60.262591 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.147 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -97.430287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.430287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.430287 (E_RNA) where: Base-Base interactions energy: -30.034 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.145 local terms energy: -67.252082 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -89.463488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.463488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.463488 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -25.725 Base-Backbone interact. energy: -0.181 local terms energy: -61.708181 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -13.375 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -78.803234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.803234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.803234 (E_RNA) where: Base-Base interactions energy: -32.976 where: short stacking energy: -20.921 Base-Backbone interact. energy: 3.346 local terms energy: -49.172940 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -5.349 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -261.291467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.291467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.291467 (E_RNA) where: Base-Base interactions energy: -168.333 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.006 local terms energy: -92.952235 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -241.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.207895 (E_RNA) where: Base-Base interactions energy: -153.436 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.009 local terms energy: -87.763055 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -240.315291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.315291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.315291 (E_RNA) where: Base-Base interactions energy: -157.966 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.006 local terms energy: -82.343093 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -192.467824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.467824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.467824 (E_RNA) where: Base-Base interactions energy: -117.328 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.583 local terms energy: -74.557038 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -189.132451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.132451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.132451 (E_RNA) where: Base-Base interactions energy: -113.022 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.639 local terms energy: -75.471539 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -101.734536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.734536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.734536 (E_RNA) where: Base-Base interactions energy: -34.998 where: short stacking energy: -28.084 Base-Backbone interact. energy: -0.189 local terms energy: -66.547210 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -95.396128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.396128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.396128 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -31.047 Base-Backbone interact. energy: 1.037 local terms energy: -57.625152 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -91.023737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.023737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.023737 (E_RNA) where: Base-Base interactions energy: -31.840 where: short stacking energy: -30.985 Base-Backbone interact. energy: -0.154 local terms energy: -59.029178 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -79.362180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.362180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.362180 (E_RNA) where: Base-Base interactions energy: -27.387 where: short stacking energy: -23.793 Base-Backbone interact. energy: -0.278 local terms energy: -51.696414 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -80.077627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.077627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.077627 (E_RNA) where: Base-Base interactions energy: -32.509 where: short stacking energy: -30.680 Base-Backbone interact. energy: 1.858 local terms energy: -49.426861 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -270.525173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.525173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.525173 (E_RNA) where: Base-Base interactions energy: -172.538 where: short stacking energy: -82.546 Base-Backbone interact. energy: -0.001 local terms energy: -97.986259 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -11.351 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -238.839700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.839700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.839700 (E_RNA) where: Base-Base interactions energy: -155.021 where: short stacking energy: -63.956 Base-Backbone interact. energy: -0.135 local terms energy: -83.683160 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -245.506334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.506334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.506334 (E_RNA) where: Base-Base interactions energy: -156.520 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.009 local terms energy: -88.977891 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -170.154294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.154294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.154294 (E_RNA) where: Base-Base interactions energy: -98.260 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.040 local terms energy: -71.854580 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -175.339959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.339959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.339959 (E_RNA) where: Base-Base interactions energy: -107.718 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.002 local terms energy: -67.619970 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -93.557967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.557967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.557967 (E_RNA) where: Base-Base interactions energy: -36.443 where: short stacking energy: -33.719 Base-Backbone interact. energy: -0.127 local terms energy: -56.988103 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -107.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525747 (E_RNA) where: Base-Base interactions energy: -43.168 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.099 local terms energy: -64.258593 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -10.768 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -98.441896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.441896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.441896 (E_RNA) where: Base-Base interactions energy: -33.328 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.277 local terms energy: -64.836627 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -2.954 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: 205 Temperature: 1.300000 Total energy: -85.711222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.711222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.711222 (E_RNA) where: Base-Base interactions energy: -26.295 where: short stacking energy: -25.875 Base-Backbone interact. energy: -0.244 local terms energy: -59.171737 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -84.860557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.860557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.860557 (E_RNA) where: Base-Base interactions energy: -25.400 where: short stacking energy: -25.400 Base-Backbone interact. energy: -0.219 local terms energy: -59.241081 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -264.036566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.036566 (E_RNA) where: Base-Base interactions energy: -170.768 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.030 local terms energy: -93.238358 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -238.621764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.621764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.621764 (E_RNA) where: Base-Base interactions energy: -156.855 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.108 local terms energy: -81.658934 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -6.750 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -248.301746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.301746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.301746 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -72.572 Base-Backbone interact. energy: 1.450 local terms energy: -85.137324 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -20.894 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -175.231559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.231559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.231559 (E_RNA) where: Base-Base interactions energy: -95.537 where: short stacking energy: -54.885 Base-Backbone interact. energy: -0.112 local terms energy: -79.582658 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -15.720 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -171.375322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.375322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.375322 (E_RNA) where: Base-Base interactions energy: -107.044 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.110 local terms energy: -64.221605 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -3.517 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -95.694198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.694198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.694198 (E_RNA) where: Base-Base interactions energy: -33.239 where: short stacking energy: -26.489 Base-Backbone interact. energy: -0.060 local terms energy: -62.395532 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -94.743194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743194 (E_RNA) where: Base-Base interactions energy: -37.000 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.318 local terms energy: -57.424772 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -89.382910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.382910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.382910 (E_RNA) where: Base-Base interactions energy: -30.269 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.110 local terms energy: -59.003506 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -1.748 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -91.404495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.404495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.404495 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.012 local terms energy: -48.420133 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -87.306081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.306081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.306081 (E_RNA) where: Base-Base interactions energy: -44.787 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.512 local terms energy: -42.007272 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -8.649 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -1.331 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: 207 Temperature: 0.900000 Total energy: -260.735510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.735510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.735510 (E_RNA) where: Base-Base interactions energy: -167.856 where: short stacking energy: -76.304 Base-Backbone interact. energy: -0.034 local terms energy: -92.845369 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -23.652 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: 207 Temperature: 0.950000 Total energy: -240.880675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.880675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.880675 (E_RNA) where: Base-Base interactions energy: -157.571 where: short stacking energy: -72.083 Base-Backbone interact. energy: -0.107 local terms energy: -83.203268 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -13.362 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -234.755266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.755266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.755266 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.002 local terms energy: -86.697614 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -178.524530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.524530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.524530 (E_RNA) where: Base-Base interactions energy: -107.635 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.281 local terms energy: -70.608720 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -9.522 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -172.139864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.139864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.139864 (E_RNA) where: Base-Base interactions energy: -97.376 where: short stacking energy: -49.897 Base-Backbone interact. energy: -0.082 local terms energy: -74.681764 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -12.684 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -115.650225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.650225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.650225 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -35.858 Base-Backbone interact. energy: -0.107 local terms energy: -64.579336 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -92.729581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.729581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.729581 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -29.165 Base-Backbone interact. energy: 0.333 local terms energy: -58.109552 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -89.453457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.453457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.453457 (E_RNA) where: Base-Base interactions energy: -28.463 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.300 local terms energy: -60.689561 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -80.744688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.744688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.744688 (E_RNA) where: Base-Base interactions energy: -38.106 where: short stacking energy: -23.581 Base-Backbone interact. energy: 0.252 local terms energy: -42.890769 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -4.542 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -84.300229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.300229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.300229 (E_RNA) where: Base-Base interactions energy: -26.797 where: short stacking energy: -20.186 Base-Backbone interact. energy: -0.713 local terms energy: -56.790057 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -10.147 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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -258.529699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.529699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.529699 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.034 local terms energy: -84.551175 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -22.340 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -245.933857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.933857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.933857 (E_RNA) where: Base-Base interactions energy: -157.009 where: short stacking energy: -64.799 Base-Backbone interact. energy: -0.281 local terms energy: -88.643209 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -21.848 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -243.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.242461 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -67.422 Base-Backbone interact. energy: -0.028 local terms energy: -84.558994 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -19.126 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -181.885733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.885733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.885733 (E_RNA) where: Base-Base interactions energy: -111.639 where: short stacking energy: -53.435 Base-Backbone interact. energy: -1.336 local terms energy: -68.909966 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -151.659103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.659103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.659103 (E_RNA) where: Base-Base interactions energy: -76.154 where: short stacking energy: -52.296 Base-Backbone interact. energy: -0.254 local terms energy: -75.251427 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -14.717 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -94.220417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.220417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.220417 (E_RNA) where: Base-Base interactions energy: -30.865 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.047 local terms energy: -63.307793 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -105.558774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.558774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.558774 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -34.484 Base-Backbone interact. energy: -0.306 local terms energy: -64.398249 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -98.277560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.277560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.277560 (E_RNA) where: Base-Base interactions energy: -33.826 where: short stacking energy: -33.826 Base-Backbone interact. energy: -0.242 local terms energy: -64.209736 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -4.331 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -95.285213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.285213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.285213 (E_RNA) where: Base-Base interactions energy: -41.830 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.035 local terms energy: -53.419891 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -3.843 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: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -84.932203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.932203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.932203 (E_RNA) where: Base-Base interactions energy: -30.079 where: short stacking energy: -27.701 Base-Backbone interact. energy: -0.342 local terms energy: -54.511731 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -258.152958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152958 (E_RNA) where: Base-Base interactions energy: -165.030 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.010 local terms energy: -93.112978 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.916 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -248.016604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.016604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.016604 (E_RNA) where: Base-Base interactions energy: -158.959 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.757 local terms energy: -88.299958 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -237.724128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.724128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.724128 (E_RNA) where: Base-Base interactions energy: -157.231 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.015 local terms energy: -80.478277 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -20.805 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -193.351882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.351882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.351882 (E_RNA) where: Base-Base interactions energy: -121.735 where: short stacking energy: -55.085 Base-Backbone interact. energy: -1.090 local terms energy: -70.526902 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -165.169097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.169097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.169097 (E_RNA) where: Base-Base interactions energy: -92.514 where: short stacking energy: -51.597 Base-Backbone interact. energy: -0.010 local terms energy: -72.644682 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -122.456188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.456188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.456188 (E_RNA) where: Base-Base interactions energy: -48.692 where: short stacking energy: -39.384 Base-Backbone interact. energy: -0.190 local terms energy: -73.574173 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -101.268987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.268987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.268987 (E_RNA) where: Base-Base interactions energy: -37.201 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.302 local terms energy: -63.765884 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -99.187469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.187469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.187469 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -32.367 Base-Backbone interact. energy: 0.330 local terms energy: -66.660722 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -1.559 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -98.723024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.723024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.723024 (E_RNA) where: Base-Base interactions energy: -43.439 where: short stacking energy: -34.291 Base-Backbone interact. energy: 0.733 local terms energy: -56.016998 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -11.133 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -84.973308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.973308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.973308 (E_RNA) where: Base-Base interactions energy: -37.256 where: short stacking energy: -19.727 Base-Backbone interact. energy: 1.193 local terms energy: -48.910219 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -250.601629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.601629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.601629 (E_RNA) where: Base-Base interactions energy: -161.719 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.682 local terms energy: -88.200325 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -252.176277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.176277 (E_RNA) where: Base-Base interactions energy: -155.346 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.005 local terms energy: -96.825528 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -14.911 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -243.133135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.133135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.133135 (E_RNA) where: Base-Base interactions energy: -155.870 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.017 local terms energy: -87.245595 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.833 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -193.090779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.090779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.090779 (E_RNA) where: Base-Base interactions energy: -116.068 where: short stacking energy: -58.767 Base-Backbone interact. energy: 0.349 local terms energy: -77.371988 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.936 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -158.479274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.479274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.479274 (E_RNA) where: Base-Base interactions energy: -86.954 where: short stacking energy: -37.878 Base-Backbone interact. energy: -1.065 local terms energy: -70.460030 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -9.703 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -105.116221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.116221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.116221 (E_RNA) where: Base-Base interactions energy: -43.951 where: short stacking energy: -43.951 Base-Backbone interact. energy: 0.773 local terms energy: -61.938594 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -101.977985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.977985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.977985 (E_RNA) where: Base-Base interactions energy: -36.660 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.690 local terms energy: -64.628155 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -95.787902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.787902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.787902 (E_RNA) where: Base-Base interactions energy: -34.984 where: short stacking energy: -31.127 Base-Backbone interact. energy: -0.215 local terms energy: -60.588980 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -102.768746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.768746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.768746 (E_RNA) where: Base-Base interactions energy: -45.586 where: short stacking energy: -21.408 Base-Backbone interact. energy: 2.176 local terms energy: -59.358920 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -83.832447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.832447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.832447 (E_RNA) where: Base-Base interactions energy: -32.188 where: short stacking energy: -24.409 Base-Backbone interact. energy: -0.330 local terms energy: -51.313952 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: 3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -254.209057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.209057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209057 (E_RNA) where: Base-Base interactions energy: -161.034 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.058 local terms energy: -93.116718 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -249.244089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.244089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.244089 (E_RNA) where: Base-Base interactions energy: -161.519 where: short stacking energy: -70.086 Base-Backbone interact. energy: 0.443 local terms energy: -88.168057 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -245.104503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.104503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.104503 (E_RNA) where: Base-Base interactions energy: -159.728 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.088 local terms energy: -85.288064 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -190.430140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.430140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.430140 (E_RNA) where: Base-Base interactions energy: -112.998 where: short stacking energy: -58.554 Base-Backbone interact. energy: -0.382 local terms energy: -77.050301 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -13.369 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -148.638409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.638409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.638409 (E_RNA) where: Base-Base interactions energy: -81.718 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.375 local terms energy: -66.544860 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -106.499676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.499676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.499676 (E_RNA) where: Base-Base interactions energy: -59.157 where: short stacking energy: -35.417 Base-Backbone interact. energy: 0.687 local terms energy: -48.030122 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -87.897284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.897284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.897284 (E_RNA) where: Base-Base interactions energy: -35.340 where: short stacking energy: -17.438 Base-Backbone interact. energy: -1.195 local terms energy: -51.361832 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -89.517558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.517558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.517558 (E_RNA) where: Base-Base interactions energy: -29.536 where: short stacking energy: -20.329 Base-Backbone interact. energy: 0.230 local terms energy: -60.212098 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -94.121796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.121796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.121796 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -23.976 Base-Backbone interact. energy: -0.129 local terms energy: -53.767235 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -11.845 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -82.263394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.263394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.263394 (E_RNA) where: Base-Base interactions energy: -25.395 where: short stacking energy: -20.551 Base-Backbone interact. energy: -0.222 local terms energy: -56.646899 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -252.797883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.797883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.797883 (E_RNA) where: Base-Base interactions energy: -162.562 where: short stacking energy: -75.012 Base-Backbone interact. energy: -0.006 local terms energy: -90.229704 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -24.002 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: 212 Temperature: 0.950000 Total energy: -255.605002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.605002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.605002 (E_RNA) where: Base-Base interactions energy: -165.180 where: short stacking energy: -70.665 Base-Backbone interact. energy: -0.147 local terms energy: -90.277525 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -237.596504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.596504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.596504 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.011 local terms energy: -85.831676 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -177.196603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.196603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.196603 (E_RNA) where: Base-Base interactions energy: -101.472 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.074 local terms energy: -75.650374 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -157.820966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.820966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.820966 (E_RNA) where: Base-Base interactions energy: -84.381 where: short stacking energy: -39.097 Base-Backbone interact. energy: -0.221 local terms energy: -73.218561 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -119.693744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.693744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.693744 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.014 local terms energy: -71.881331 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -117.192032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.192032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.192032 (E_RNA) where: Base-Base interactions energy: -56.555 where: short stacking energy: -28.991 Base-Backbone interact. energy: -0.039 local terms energy: -60.597962 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -3.364 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -89.811770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.811770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.811770 (E_RNA) where: Base-Base interactions energy: -29.871 where: short stacking energy: -26.861 Base-Backbone interact. energy: -0.192 local terms energy: -59.749376 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -85.326456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.326456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.326456 (E_RNA) where: Base-Base interactions energy: -31.264 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.247 local terms energy: -53.815507 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -72.725145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.725145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.725145 (E_RNA) where: Base-Base interactions energy: -24.889 where: short stacking energy: -19.700 Base-Backbone interact. energy: -0.252 local terms energy: -47.583829 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -8.733 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -262.378666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.378666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.378666 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.004 local terms energy: -97.572972 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -13.604 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -258.478522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478522 (E_RNA) where: Base-Base interactions energy: -172.134 where: short stacking energy: -77.829 Base-Backbone interact. energy: -0.013 local terms energy: -86.331445 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -10.961 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -242.978263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.978263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.978263 (E_RNA) where: Base-Base interactions energy: -160.121 where: short stacking energy: -72.445 Base-Backbone interact. energy: -0.006 local terms energy: -82.851934 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -190.184947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.184947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.184947 (E_RNA) where: Base-Base interactions energy: -117.189 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.124 local terms energy: -72.872031 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -166.705394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.705394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.705394 (E_RNA) where: Base-Base interactions energy: -92.494 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.256 local terms energy: -73.955881 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -95.332976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.332976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.332976 (E_RNA) where: Base-Base interactions energy: -34.738 where: short stacking energy: -29.164 Base-Backbone interact. energy: -0.010 local terms energy: -60.585371 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -13.255 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -123.183748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.183748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.183748 (E_RNA) where: Base-Base interactions energy: -52.125 where: short stacking energy: -29.031 Base-Backbone interact. energy: -1.448 local terms energy: -69.610706 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -102.250043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.250043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.250043 (E_RNA) where: Base-Base interactions energy: -42.200 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.116 local terms energy: -59.933632 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -86.435028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.435028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.435028 (E_RNA) where: Base-Base interactions energy: -33.630 where: short stacking energy: -33.451 Base-Backbone interact. energy: -0.881 local terms energy: -51.924146 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.123 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -82.985307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.985307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.985307 (E_RNA) where: Base-Base interactions energy: -32.828 where: short stacking energy: -31.898 Base-Backbone interact. energy: -0.172 local terms energy: -49.984568 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -263.189858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.189858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.189858 (E_RNA) where: Base-Base interactions energy: -170.332 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.017 local terms energy: -92.841286 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -267.531044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.531044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.531044 (E_RNA) where: Base-Base interactions energy: -168.614 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.002 local terms energy: -98.914502 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -196.465577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.465577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.465577 (E_RNA) where: Base-Base interactions energy: -122.632 where: short stacking energy: -55.683 Base-Backbone interact. energy: -0.006 local terms energy: -73.827293 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -239.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.290420 (E_RNA) where: Base-Base interactions energy: -158.192 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.007 local terms energy: -81.091647 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -102.735110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.735110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.735110 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -38.102 Base-Backbone interact. energy: -0.124 local terms energy: -63.796424 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -146.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.721803 (E_RNA) where: Base-Base interactions energy: -85.728 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.675 local terms energy: -60.318605 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -109.007389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.007389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.007389 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -24.998 Base-Backbone interact. energy: -0.263 local terms energy: -56.870775 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -91.140377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.140377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.140377 (E_RNA) where: Base-Base interactions energy: -43.022 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.568 local terms energy: -47.550265 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -1.683 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -94.992101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.992101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.992101 (E_RNA) where: Base-Base interactions energy: -33.845 where: short stacking energy: -32.342 Base-Backbone interact. energy: -0.120 local terms energy: -61.026839 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -4.786 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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -85.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.587177 (E_RNA) where: Base-Base interactions energy: -34.089 where: short stacking energy: -19.425 Base-Backbone interact. energy: -0.265 local terms energy: -51.233926 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -244.208254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.208254 (E_RNA) where: Base-Base interactions energy: -159.388 where: short stacking energy: -75.539 Base-Backbone interact. energy: 0.061 local terms energy: -84.881591 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -251.080205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.080205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.080205 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -75.210 Base-Backbone interact. energy: -0.002 local terms energy: -81.682561 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -198.015675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.015675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.015675 (E_RNA) where: Base-Base interactions energy: -117.392 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.539 local terms energy: -80.084484 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -250.882348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.882348 (E_RNA) where: Base-Base interactions energy: -157.095 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.001 local terms energy: -93.785802 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -110.992111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.992111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.992111 (E_RNA) where: Base-Base interactions energy: -44.296 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.147 local terms energy: -66.548909 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -122.993059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.993059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.993059 (E_RNA) where: Base-Base interactions energy: -65.533 where: short stacking energy: -30.861 Base-Backbone interact. energy: -0.026 local terms energy: -57.433506 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -98.666714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.666714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.666714 (E_RNA) where: Base-Base interactions energy: -33.441 where: short stacking energy: -33.441 Base-Backbone interact. energy: -1.408 local terms energy: -63.817443 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -1.010 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -105.226458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.226458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.226458 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -25.962 Base-Backbone interact. energy: 0.810 local terms energy: -59.182405 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -87.016188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.016188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.016188 (E_RNA) where: Base-Base interactions energy: -23.145 where: short stacking energy: -17.934 Base-Backbone interact. energy: -0.250 local terms energy: -63.621229 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: 0.396 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -82.799276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.799276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.799276 (E_RNA) where: Base-Base interactions energy: -27.561 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.232 local terms energy: -55.006844 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -262.831780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.831780 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.008 local terms energy: -95.928855 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -238.491539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.491539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.491539 (E_RNA) where: Base-Base interactions energy: -150.660 where: short stacking energy: -68.253 Base-Backbone interact. energy: -0.472 local terms energy: -87.359126 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -242.219172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.219172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.219172 (E_RNA) where: Base-Base interactions energy: -158.919 where: short stacking energy: -68.742 Base-Backbone interact. energy: -0.079 local terms energy: -83.221028 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -6.746 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -188.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.267869 (E_RNA) where: Base-Base interactions energy: -115.936 where: short stacking energy: -49.573 Base-Backbone interact. energy: 0.495 local terms energy: -72.827232 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -144.579708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.579708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579708 (E_RNA) where: Base-Base interactions energy: -73.671 where: short stacking energy: -41.707 Base-Backbone interact. energy: -0.237 local terms energy: -70.671119 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -5.923 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: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -108.248217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.248217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.248217 (E_RNA) where: Base-Base interactions energy: -49.988 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.686 local terms energy: -57.574988 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -102.674266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.674266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.674266 (E_RNA) where: Base-Base interactions energy: -33.782 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.164 local terms energy: -68.728625 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -89.776316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.776316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.776316 (E_RNA) where: Base-Base interactions energy: -35.852 where: short stacking energy: -26.940 Base-Backbone interact. energy: 0.263 local terms energy: -54.187047 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -8.297 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -92.784531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.784531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.784531 (E_RNA) where: Base-Base interactions energy: -38.649 where: short stacking energy: -27.279 Base-Backbone interact. energy: -0.770 local terms energy: -53.365571 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -83.368633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.368633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.368633 (E_RNA) where: Base-Base interactions energy: -30.403 where: short stacking energy: -15.949 Base-Backbone interact. energy: -0.280 local terms energy: -52.685165 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -264.279079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.279079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.279079 (E_RNA) where: Base-Base interactions energy: -168.830 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.004 local terms energy: -95.445196 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -244.543108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.543108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.543108 (E_RNA) where: Base-Base interactions energy: -158.034 where: short stacking energy: -65.294 Base-Backbone interact. energy: -0.399 local terms energy: -86.110538 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -23.031 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -249.909857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.909857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.909857 (E_RNA) where: Base-Base interactions energy: -155.638 where: short stacking energy: -66.460 Base-Backbone interact. energy: 0.421 local terms energy: -94.692614 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -177.995082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.995082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.995082 (E_RNA) where: Base-Base interactions energy: -100.634 where: short stacking energy: -46.255 Base-Backbone interact. energy: -0.359 local terms energy: -77.001493 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.407 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -151.053619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.053619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.053619 (E_RNA) where: Base-Base interactions energy: -83.661 where: short stacking energy: -49.625 Base-Backbone interact. energy: -0.058 local terms energy: -67.335431 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -97.740894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.740894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.740894 (E_RNA) where: Base-Base interactions energy: -28.176 where: short stacking energy: -24.207 Base-Backbone interact. energy: -0.127 local terms energy: -69.437601 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -14.963 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -96.963688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.963688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.963688 (E_RNA) where: Base-Base interactions energy: -33.866 where: short stacking energy: -33.866 Base-Backbone interact. energy: -0.047 local terms energy: -63.050644 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -82.932703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.932703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.932703 (E_RNA) where: Base-Base interactions energy: -29.469 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.219 local terms energy: -53.244067 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -86.953959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.953959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.953959 (E_RNA) where: Base-Base interactions energy: -31.288 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.032 local terms energy: -55.634032 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -2.817 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -81.039350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.039350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.039350 (E_RNA) where: Base-Base interactions energy: -27.943 where: short stacking energy: -27.943 Base-Backbone interact. energy: 0.829 local terms energy: -53.925382 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -244.823293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.823293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.823293 (E_RNA) where: Base-Base interactions energy: -155.491 where: short stacking energy: -78.608 Base-Backbone interact. energy: -0.002 local terms energy: -89.330866 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -253.717828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.717828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.717828 (E_RNA) where: Base-Base interactions energy: -161.553 where: short stacking energy: -71.059 Base-Backbone interact. energy: -0.052 local terms energy: -92.113457 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -247.692874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.692874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.692874 (E_RNA) where: Base-Base interactions energy: -167.704 where: short stacking energy: -75.848 Base-Backbone interact. energy: -0.008 local terms energy: -79.981073 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -7.240 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -193.237421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.237421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.237421 (E_RNA) where: Base-Base interactions energy: -126.396 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.122 local terms energy: -66.719466 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -112.977217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.977217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.977217 (E_RNA) where: Base-Base interactions energy: -47.586 where: short stacking energy: -43.851 Base-Backbone interact. energy: 0.457 local terms energy: -65.848890 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -135.034303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.034303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.034303 (E_RNA) where: Base-Base interactions energy: -70.194 where: short stacking energy: -42.394 Base-Backbone interact. energy: 0.268 local terms energy: -65.109048 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -12.845 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -103.407055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.407055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.407055 (E_RNA) where: Base-Base interactions energy: -46.808 where: short stacking energy: -46.808 Base-Backbone interact. energy: -0.098 local terms energy: -56.501788 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -8.821 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -91.759249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.759249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.759249 (E_RNA) where: Base-Base interactions energy: -33.711 where: short stacking energy: -21.803 Base-Backbone interact. energy: -2.375 local terms energy: -55.673729 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -90.884259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.884259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.884259 (E_RNA) where: Base-Base interactions energy: -31.718 where: short stacking energy: -23.702 Base-Backbone interact. energy: -0.242 local terms energy: -58.924250 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -88.287244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.287244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.287244 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -21.448 Base-Backbone interact. energy: -0.491 local terms energy: -54.195940 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -262.861428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.861428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.861428 (E_RNA) where: Base-Base interactions energy: -166.524 where: short stacking energy: -76.614 Base-Backbone interact. energy: 0.167 local terms energy: -96.503820 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -11.599 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -252.331339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.331339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.331339 (E_RNA) where: Base-Base interactions energy: -162.842 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.008 local terms energy: -89.481003 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.321 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -247.064962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.064962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.064962 (E_RNA) where: Base-Base interactions energy: -158.921 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.004 local terms energy: -88.139913 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -23.921 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: 219 Temperature: 1.050000 Total energy: -201.192756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.192756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.192756 (E_RNA) where: Base-Base interactions energy: -117.065 where: short stacking energy: -50.222 Base-Backbone interact. energy: -0.231 local terms energy: -83.896035 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -15.241 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -104.756357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.756357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.756357 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.279 local terms energy: -62.642154 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -6.802 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -125.888189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.888189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.888189 (E_RNA) where: Base-Base interactions energy: -67.723 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.471 local terms energy: -57.694376 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -99.044621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.044621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.044621 (E_RNA) where: Base-Base interactions energy: -39.404 where: short stacking energy: -29.514 Base-Backbone interact. energy: -0.802 local terms energy: -58.839051 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: 3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -95.536026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.536026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.536026 (E_RNA) where: Base-Base interactions energy: -39.542 where: short stacking energy: -30.595 Base-Backbone interact. energy: -0.273 local terms energy: -55.720811 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -99.097357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.097357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.097357 (E_RNA) where: Base-Base interactions energy: -45.314 where: short stacking energy: -36.337 Base-Backbone interact. energy: 0.081 local terms energy: -53.864954 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -96.969854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.969854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.969854 (E_RNA) where: Base-Base interactions energy: -39.810 where: short stacking energy: -35.555 Base-Backbone interact. energy: 1.075 local terms energy: -58.234492 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -244.193998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.193998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.193998 (E_RNA) where: Base-Base interactions energy: -153.754 where: short stacking energy: -64.677 Base-Backbone interact. energy: -0.192 local terms energy: -90.248122 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -251.759108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.759108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.759108 (E_RNA) where: Base-Base interactions energy: -157.703 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.230 local terms energy: -93.825760 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -251.566951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.566951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.566951 (E_RNA) where: Base-Base interactions energy: -167.059 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.065 local terms energy: -84.442804 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -23.669 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -195.318067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.318067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.318067 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.053 local terms energy: -77.697221 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -18.989 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -112.515590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.515590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.515590 (E_RNA) where: Base-Base interactions energy: -50.370 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.260 local terms energy: -61.885665 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -9.168 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -108.084384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.084384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.084384 (E_RNA) where: Base-Base interactions energy: -50.829 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.234 local terms energy: -57.021136 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -3.709 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -99.738810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.738810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.738810 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -29.245 Base-Backbone interact. energy: -0.303 local terms energy: -48.942314 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -94.528076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.528076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.528076 (E_RNA) where: Base-Base interactions energy: -29.841 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.327 local terms energy: -64.359501 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -98.203543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.203543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.203543 (E_RNA) where: Base-Base interactions energy: -30.580 where: short stacking energy: -30.580 Base-Backbone interact. energy: -0.043 local terms energy: -67.580517 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -76.231248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.231248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.231248 (E_RNA) where: Base-Base interactions energy: -28.165 where: short stacking energy: -16.879 Base-Backbone interact. energy: -0.972 local terms energy: -47.094372 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -5.545 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: 3.158 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -264.087480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.087480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.087480 (E_RNA) where: Base-Base interactions energy: -167.932 where: short stacking energy: -78.475 Base-Backbone interact. energy: 0.463 local terms energy: -96.618001 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -12.317 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -246.002310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.002310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.002310 (E_RNA) where: Base-Base interactions energy: -157.855 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.021 local terms energy: -88.126242 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -22.032 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -253.286597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.286597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.286597 (E_RNA) where: Base-Base interactions energy: -167.375 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.001 local terms energy: -85.910584 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -182.458758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.458758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.458758 (E_RNA) where: Base-Base interactions energy: -104.233 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.369 local terms energy: -77.856688 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -114.402862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.402862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.402862 (E_RNA) where: Base-Base interactions energy: -46.059 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.688 local terms energy: -67.655242 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -120.235922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.235922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.235922 (E_RNA) where: Base-Base interactions energy: -58.515 where: short stacking energy: -20.463 Base-Backbone interact. energy: -0.564 local terms energy: -61.157429 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.766 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -97.557542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.557542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.557542 (E_RNA) where: Base-Base interactions energy: -45.651 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.238 local terms energy: -51.668016 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -88.652892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652892 (E_RNA) where: Base-Base interactions energy: -33.512 where: short stacking energy: -26.265 Base-Backbone interact. energy: -0.089 local terms energy: -55.052078 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -10.516 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -79.520361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.520361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.520361 (E_RNA) where: Base-Base interactions energy: -25.830 where: short stacking energy: -20.909 Base-Backbone interact. energy: 0.599 local terms energy: -54.289204 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: 3.686 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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -87.112714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.112714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.112714 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -14.129 Base-Backbone interact. energy: 0.888 local terms energy: -47.400192 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -256.484128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.484128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.484128 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.103 local terms energy: -92.637878 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -246.720598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.720598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.720598 (E_RNA) where: Base-Base interactions energy: -162.268 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.063 local terms energy: -84.389538 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -10.038 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -249.077385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.077385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.077385 (E_RNA) where: Base-Base interactions energy: -159.238 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.001 local terms energy: -89.838640 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -9.393 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: 222 Temperature: 1.050000 Total energy: -167.562105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.562105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.562105 (E_RNA) where: Base-Base interactions energy: -92.885 where: short stacking energy: -49.296 Base-Backbone interact. energy: 0.104 local terms energy: -74.780681 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -116.184598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.184598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.184598 (E_RNA) where: Base-Base interactions energy: -47.150 where: short stacking energy: -42.883 Base-Backbone interact. energy: -0.662 local terms energy: -68.372970 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -107.394721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.394721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.394721 (E_RNA) where: Base-Base interactions energy: -42.604 where: short stacking energy: -41.998 Base-Backbone interact. energy: -0.026 local terms energy: -64.764295 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -97.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.921250 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.373 local terms energy: -54.938441 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -89.883831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.883831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.883831 (E_RNA) where: Base-Base interactions energy: -32.861 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.907 local terms energy: -56.116512 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -92.286188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.286188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.286188 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -35.165 Base-Backbone interact. energy: -0.297 local terms energy: -55.714025 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -91.947278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.947278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.947278 (E_RNA) where: Base-Base interactions energy: -33.297 where: short stacking energy: -32.362 Base-Backbone interact. energy: 0.228 local terms energy: -58.878005 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -259.401421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.401421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.401421 (E_RNA) where: Base-Base interactions energy: -163.745 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.008 local terms energy: -95.647932 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -13.718 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: 223 Temperature: 0.950000 Total energy: -264.630617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.630617 (E_RNA) where: Base-Base interactions energy: -169.094 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.019 local terms energy: -95.516944 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -24.763 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -244.188050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.188050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.188050 (E_RNA) where: Base-Base interactions energy: -155.457 where: short stacking energy: -76.943 Base-Backbone interact. energy: -0.001 local terms energy: -88.730181 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -21.704 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -211.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.793622 (E_RNA) where: Base-Base interactions energy: -134.962 where: short stacking energy: -57.844 Base-Backbone interact. energy: -0.018 local terms energy: -76.813257 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -115.704057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.704057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.704057 (E_RNA) where: Base-Base interactions energy: -39.807 where: short stacking energy: -38.794 Base-Backbone interact. energy: -0.318 local terms energy: -75.579615 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -103.304995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.304995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.304995 (E_RNA) where: Base-Base interactions energy: -41.487 where: short stacking energy: -37.107 Base-Backbone interact. energy: -0.144 local terms energy: -61.674505 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -99.490151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.490151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.490151 (E_RNA) where: Base-Base interactions energy: -33.096 where: short stacking energy: -33.096 Base-Backbone interact. energy: -0.106 local terms energy: -66.287810 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -103.140042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.140042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140042 (E_RNA) where: Base-Base interactions energy: -32.278 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.083 local terms energy: -70.779429 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -87.474076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.474076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.474076 (E_RNA) where: Base-Base interactions energy: -32.785 where: short stacking energy: -31.168 Base-Backbone interact. energy: -0.142 local terms energy: -54.547050 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -81.301349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.301349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.301349 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.374 local terms energy: -46.897001 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -260.232598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.232598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.232598 (E_RNA) where: Base-Base interactions energy: -169.106 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.000 local terms energy: -91.126133 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -13.777 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -251.341711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.341711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.341711 (E_RNA) where: Base-Base interactions energy: -161.897 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.005 local terms energy: -89.438898 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -12.712 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -245.010857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.010857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.010857 (E_RNA) where: Base-Base interactions energy: -158.415 where: short stacking energy: -66.268 Base-Backbone interact. energy: 0.021 local terms energy: -86.617586 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -232.550017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.550017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.550017 (E_RNA) where: Base-Base interactions energy: -153.046 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.010 local terms energy: -79.493706 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -138.024484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.024484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.024484 (E_RNA) where: Base-Base interactions energy: -65.571 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.005 local terms energy: -72.447630 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -100.352512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.352512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.352512 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.346 local terms energy: -58.611832 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -89.629477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.629477 (E_RNA) where: Base-Base interactions energy: -31.647 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.934 local terms energy: -57.049405 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -12.077 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -95.559080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.559080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.559080 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -35.639 Base-Backbone interact. energy: -0.222 local terms energy: -57.180164 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -80.598858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.598858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.598858 (E_RNA) where: Base-Base interactions energy: -24.517 where: short stacking energy: -17.417 Base-Backbone interact. energy: -0.686 local terms energy: -55.395654 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: 4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -86.575238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.575238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.575238 (E_RNA) where: Base-Base interactions energy: -23.134 where: short stacking energy: -23.834 Base-Backbone interact. energy: -0.112 local terms energy: -63.329763 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.860 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -261.049572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.049572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.049572 (E_RNA) where: Base-Base interactions energy: -171.932 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.007 local terms energy: -89.110199 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.215 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -243.309588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.309588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.309588 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -69.952 Base-Backbone interact. energy: -0.128 local terms energy: -88.400353 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -23.639 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: 225 Temperature: 1.000000 Total energy: -240.302431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.302431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.302431 (E_RNA) where: Base-Base interactions energy: -151.191 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.013 local terms energy: -89.098695 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -230.782776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.782776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.782776 (E_RNA) where: Base-Base interactions energy: -148.917 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.244 local terms energy: -81.620867 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -20.353 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -122.488573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.488573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.488573 (E_RNA) where: Base-Base interactions energy: -45.482 where: short stacking energy: -42.191 Base-Backbone interact. energy: -0.010 local terms energy: -76.996522 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -11.198 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: 225 Temperature: 1.150000 Total energy: -129.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.945704 (E_RNA) where: Base-Base interactions energy: -62.916 where: short stacking energy: -38.207 Base-Backbone interact. energy: 0.176 local terms energy: -67.206086 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -97.109503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.109503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.109503 (E_RNA) where: Base-Base interactions energy: -39.420 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.121 local terms energy: -57.568697 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -102.795265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.795265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.795265 (E_RNA) where: Base-Base interactions energy: -36.806 where: short stacking energy: -35.186 Base-Backbone interact. energy: -0.339 local terms energy: -65.650143 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -80.473969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.473969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.473969 (E_RNA) where: Base-Base interactions energy: -31.504 where: short stacking energy: -18.525 Base-Backbone interact. energy: 0.437 local terms energy: -49.406927 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -81.738116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.738116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.738116 (E_RNA) where: Base-Base interactions energy: -33.442 where: short stacking energy: -28.296 Base-Backbone interact. energy: -0.197 local terms energy: -48.099445 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -257.877252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.877252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.877252 (E_RNA) where: Base-Base interactions energy: -168.012 where: short stacking energy: -74.926 Base-Backbone interact. energy: -0.005 local terms energy: -89.859877 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.714 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: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -246.769343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.769343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.769343 (E_RNA) where: Base-Base interactions energy: -161.278 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.001 local terms energy: -85.490403 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -231.011263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.011263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.011263 (E_RNA) where: Base-Base interactions energy: -149.606 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.348 local terms energy: -81.057976 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -230.303385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.303385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.303385 (E_RNA) where: Base-Base interactions energy: -150.497 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.119 local terms energy: -79.688151 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -16.616 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -113.578094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.578094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.578094 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.176 local terms energy: -72.507548 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -103.868794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868794 (E_RNA) where: Base-Base interactions energy: -41.786 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.258 local terms energy: -61.825183 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -4.376 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -91.782380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.782380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.782380 (E_RNA) where: Base-Base interactions energy: -37.194 where: short stacking energy: -36.832 Base-Backbone interact. energy: -0.544 local terms energy: -54.043925 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -5.025 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -87.352075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.352075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.352075 (E_RNA) where: Base-Base interactions energy: -24.164 where: short stacking energy: -22.136 Base-Backbone interact. energy: -0.116 local terms energy: -63.071172 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -90.112669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.112669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.112669 (E_RNA) where: Base-Base interactions energy: -30.143 where: short stacking energy: -15.452 Base-Backbone interact. energy: -0.431 local terms energy: -59.538115 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: 1.728 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: 226 Temperature: 1.350000 Total energy: -86.566905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.566905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.566905 (E_RNA) where: Base-Base interactions energy: -27.294 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.144 local terms energy: -59.129218 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -264.405650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.405650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.405650 (E_RNA) where: Base-Base interactions energy: -172.440 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.003 local terms energy: -91.962546 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -253.337550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.337550 (E_RNA) where: Base-Base interactions energy: -169.590 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.087 local terms energy: -83.660118 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -251.889790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.889790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.889790 (E_RNA) where: Base-Base interactions energy: -166.399 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.074 local terms energy: -85.416962 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -206.604651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.604651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.604651 (E_RNA) where: Base-Base interactions energy: -121.460 where: short stacking energy: -49.175 Base-Backbone interact. energy: 0.064 local terms energy: -85.208926 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -109.848492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.848492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.848492 (E_RNA) where: Base-Base interactions energy: -38.441 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.099 local terms energy: -71.308588 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -97.797829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.797829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.797829 (E_RNA) where: Base-Base interactions energy: -30.038 where: short stacking energy: -25.850 Base-Backbone interact. energy: -0.118 local terms energy: -67.641749 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -13.644 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -84.423666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.423666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.423666 (E_RNA) where: Base-Base interactions energy: -30.636 where: short stacking energy: -27.461 Base-Backbone interact. energy: -1.468 local terms energy: -52.319763 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: 3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -88.281533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.281533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.281533 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -31.914 Base-Backbone interact. energy: -0.065 local terms energy: -56.302014 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -86.453995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.453995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.453995 (E_RNA) where: Base-Base interactions energy: -31.139 where: short stacking energy: -31.139 Base-Backbone interact. energy: -0.176 local terms energy: -55.138932 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -78.994826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.994826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.994826 (E_RNA) where: Base-Base interactions energy: -20.276 where: short stacking energy: -20.276 Base-Backbone interact. energy: -0.370 local terms energy: -58.349135 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -4.576 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -259.516862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.516862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.516862 (E_RNA) where: Base-Base interactions energy: -170.717 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.002 local terms energy: -88.797987 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -24.184 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -247.952451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.952451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.952451 (E_RNA) where: Base-Base interactions energy: -163.733 where: short stacking energy: -74.879 Base-Backbone interact. energy: -0.077 local terms energy: -84.141997 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -245.089539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.089539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.089539 (E_RNA) where: Base-Base interactions energy: -155.503 where: short stacking energy: -72.434 Base-Backbone interact. energy: -0.038 local terms energy: -89.548432 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -206.193422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.193422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.193422 (E_RNA) where: Base-Base interactions energy: -128.539 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.059 local terms energy: -77.595650 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -106.497354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.497354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.497354 (E_RNA) where: Base-Base interactions energy: -33.570 where: short stacking energy: -33.570 Base-Backbone interact. energy: 0.003 local terms energy: -72.930168 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -105.512294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.512294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.512294 (E_RNA) where: Base-Base interactions energy: -33.671 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.048 local terms energy: -71.792867 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -92.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.538801 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -19.042 Base-Backbone interact. energy: -0.403 local terms energy: -57.618563 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -102.441823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.441823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.441823 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.331 local terms energy: -67.696433 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -96.938643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.938643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.938643 (E_RNA) where: Base-Base interactions energy: -33.140 where: short stacking energy: -34.840 Base-Backbone interact. energy: -0.687 local terms energy: -63.111401 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -84.142168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.142168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.142168 (E_RNA) where: Base-Base interactions energy: -29.377 where: short stacking energy: -19.336 Base-Backbone interact. energy: 2.823 local terms energy: -57.587781 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: 2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -260.753806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.753806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.753806 (E_RNA) where: Base-Base interactions energy: -173.416 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.024 local terms energy: -87.313608 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -247.042921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.042921 (E_RNA) where: Base-Base interactions energy: -155.933 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.002 local terms energy: -91.107533 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -237.140215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.140215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.140215 (E_RNA) where: Base-Base interactions energy: -161.359 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.036 local terms energy: -75.745641 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -231.361127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.361127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.361127 (E_RNA) where: Base-Base interactions energy: -144.883 where: short stacking energy: -63.621 Base-Backbone interact. energy: 1.855 local terms energy: -88.333687 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -11.516 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -110.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.298488 (E_RNA) where: Base-Base interactions energy: -44.500 where: short stacking energy: -32.947 Base-Backbone interact. energy: -1.016 local terms energy: -64.782882 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: 0.048 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -115.953734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.953734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.953734 (E_RNA) where: Base-Base interactions energy: -52.150 where: short stacking energy: -46.066 Base-Backbone interact. energy: 1.277 local terms energy: -65.080623 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -102.609959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609959 (E_RNA) where: Base-Base interactions energy: -39.987 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.007 local terms energy: -62.616644 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -7.108 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -90.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.171111 (E_RNA) where: Base-Base interactions energy: -30.558 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.235 local terms energy: -59.377697 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -85.466114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.466114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.466114 (E_RNA) where: Base-Base interactions energy: -37.248 where: short stacking energy: -20.636 Base-Backbone interact. energy: -1.128 local terms energy: -47.091054 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -84.432044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.432044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.432044 (E_RNA) where: Base-Base interactions energy: -27.185 where: short stacking energy: -25.914 Base-Backbone interact. energy: -0.283 local terms energy: -56.964015 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -265.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.206574 (E_RNA) where: Base-Base interactions energy: -168.565 where: short stacking energy: -78.413 Base-Backbone interact. energy: -0.064 local terms energy: -96.577933 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -253.492922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.492922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.492922 (E_RNA) where: Base-Base interactions energy: -163.026 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.024 local terms energy: -90.443516 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -11.763 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: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -239.437098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.437098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.437098 (E_RNA) where: Base-Base interactions energy: -149.582 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.001 local terms energy: -89.854566 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -237.722716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.722716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.722716 (E_RNA) where: Base-Base interactions energy: -149.204 where: short stacking energy: -67.053 Base-Backbone interact. energy: -1.127 local terms energy: -87.392065 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -20.940 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: 230 Temperature: 1.100000 Total energy: -112.862389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.862389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.862389 (E_RNA) where: Base-Base interactions energy: -41.029 where: short stacking energy: -38.699 Base-Backbone interact. energy: -0.262 local terms energy: -71.571559 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -108.639385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.639385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.639385 (E_RNA) where: Base-Base interactions energy: -51.438 where: short stacking energy: -33.940 Base-Backbone interact. energy: -0.321 local terms energy: -56.880506 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -96.576927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.576927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.576927 (E_RNA) where: Base-Base interactions energy: -34.050 where: short stacking energy: -34.050 Base-Backbone interact. energy: -0.346 local terms energy: -62.181173 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -5.180 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -90.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.076858 (E_RNA) where: Base-Base interactions energy: -41.478 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.351 local terms energy: -48.247472 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -78.026062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.026062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.026062 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -19.466 Base-Backbone interact. energy: -0.771 local terms energy: -44.570739 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -82.552884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.552884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.552884 (E_RNA) where: Base-Base interactions energy: -22.079 where: short stacking energy: -18.787 Base-Backbone interact. energy: -0.190 local terms energy: -60.283870 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -261.020446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.020446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.020446 (E_RNA) where: Base-Base interactions energy: -170.637 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.003 local terms energy: -90.380253 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -243.002376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.002376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.002376 (E_RNA) where: Base-Base interactions energy: -161.804 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.169 local terms energy: -81.029344 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -246.495195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.495195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.495195 (E_RNA) where: Base-Base interactions energy: -156.321 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.003 local terms energy: -90.171058 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -17.155 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -226.028001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.028001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.028001 (E_RNA) where: Base-Base interactions energy: -159.425 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.146 local terms energy: -66.457151 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -114.513962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.513962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.513962 (E_RNA) where: Base-Base interactions energy: -48.995 where: short stacking energy: -40.973 Base-Backbone interact. energy: 2.201 local terms energy: -67.719849 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -109.705167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.705167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.705167 (E_RNA) where: Base-Base interactions energy: -37.886 where: short stacking energy: -36.815 Base-Backbone interact. energy: 1.033 local terms energy: -72.852260 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -6.407 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -94.992703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.992703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.992703 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -23.602 Base-Backbone interact. energy: -0.265 local terms energy: -60.766263 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -98.036755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.036755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.036755 (E_RNA) where: Base-Base interactions energy: -41.690 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.499 local terms energy: -55.847368 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -88.104033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.104033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.104033 (E_RNA) where: Base-Base interactions energy: -29.901 where: short stacking energy: -23.575 Base-Backbone interact. energy: -0.146 local terms energy: -58.057234 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -84.131231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.131231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.131231 (E_RNA) where: Base-Base interactions energy: -28.856 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.086 local terms energy: -55.189369 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -1.787 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -260.466555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.466555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.466555 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.001 local terms energy: -91.858934 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -23.674 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -240.833667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.833667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.833667 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -67.617 Base-Backbone interact. energy: -0.137 local terms energy: -90.092195 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -11.739 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -232.624683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.624683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.624683 (E_RNA) where: Base-Base interactions energy: -154.408 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.282 local terms energy: -77.934986 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -235.409243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.409243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.409243 (E_RNA) where: Base-Base interactions energy: -149.011 where: short stacking energy: -69.045 Base-Backbone interact. energy: -0.009 local terms energy: -86.389090 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -121.210028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.210028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.210028 (E_RNA) where: Base-Base interactions energy: -50.914 where: short stacking energy: -36.541 Base-Backbone interact. energy: -0.119 local terms energy: -70.176916 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -9.505 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -111.259531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.259531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.259531 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -36.217 Base-Backbone interact. energy: 0.100 local terms energy: -75.142880 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -7.131 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -107.323245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.323245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.323245 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -30.984 Base-Backbone interact. energy: -0.089 local terms energy: -52.757277 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -99.260890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.260890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.260890 (E_RNA) where: Base-Base interactions energy: -29.897 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.732 local terms energy: -68.632250 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -93.960503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.960503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.960503 (E_RNA) where: Base-Base interactions energy: -31.804 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.270 local terms energy: -61.886769 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -78.422643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.422643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.422643 (E_RNA) where: Base-Base interactions energy: -22.523 where: short stacking energy: -22.385 Base-Backbone interact. energy: -0.169 local terms energy: -55.730882 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -255.620676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.620676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.620676 (E_RNA) where: Base-Base interactions energy: -169.029 where: short stacking energy: -74.135 Base-Backbone interact. energy: -0.335 local terms energy: -86.256668 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -255.000843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.000843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000843 (E_RNA) where: Base-Base interactions energy: -164.104 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.007 local terms energy: -90.890380 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -11.935 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -226.791512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.791512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.791512 (E_RNA) where: Base-Base interactions energy: -144.265 where: short stacking energy: -65.361 Base-Backbone interact. energy: -0.071 local terms energy: -82.455441 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -229.670327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.670327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.670327 (E_RNA) where: Base-Base interactions energy: -144.008 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.003 local terms energy: -85.660060 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -119.960632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960632 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -47.030 Base-Backbone interact. energy: 2.073 local terms energy: -75.037838 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -99.052133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.052133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.052133 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.065 local terms energy: -55.616586 where: bonds (distance) C4'-P energy: -7.139 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -90.467254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.467254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.467254 (E_RNA) where: Base-Base interactions energy: -26.323 where: short stacking energy: -25.762 Base-Backbone interact. energy: -0.249 local terms energy: -63.895312 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -91.265389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.265389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.265389 (E_RNA) where: Base-Base interactions energy: -29.039 where: short stacking energy: -16.369 Base-Backbone interact. energy: 0.521 local terms energy: -62.747866 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -1.196 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -92.562654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.562654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.562654 (E_RNA) where: Base-Base interactions energy: -33.439 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.045 local terms energy: -59.078854 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -91.506434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.506434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.506434 (E_RNA) where: Base-Base interactions energy: -33.198 where: short stacking energy: -27.326 Base-Backbone interact. energy: -0.086 local terms energy: -58.223220 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -249.449713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.449713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449713 (E_RNA) where: Base-Base interactions energy: -155.732 where: short stacking energy: -70.873 Base-Backbone interact. energy: -0.002 local terms energy: -93.715669 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -246.190015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.190015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.190015 (E_RNA) where: Base-Base interactions energy: -152.301 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.544 local terms energy: -93.345223 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -241.656291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.656291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.656291 (E_RNA) where: Base-Base interactions energy: -159.823 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.261 local terms energy: -81.572922 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.232 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -209.377935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.377935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.377935 (E_RNA) where: Base-Base interactions energy: -134.124 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.092 local terms energy: -75.161984 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -16.966 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -110.037252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.037252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.037252 (E_RNA) where: Base-Base interactions energy: -47.689 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.299 local terms energy: -62.049296 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -4.430 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: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -107.001307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001307 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -36.108 Base-Backbone interact. energy: -0.036 local terms energy: -65.731099 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -108.594617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.594617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.594617 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -32.831 Base-Backbone interact. energy: -0.311 local terms energy: -62.867048 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -90.100921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.100921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.100921 (E_RNA) where: Base-Base interactions energy: -28.357 where: short stacking energy: -21.377 Base-Backbone interact. energy: -0.211 local terms energy: -61.532863 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -88.773978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.773978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.773978 (E_RNA) where: Base-Base interactions energy: -30.710 where: short stacking energy: -20.728 Base-Backbone interact. energy: -0.648 local terms energy: -57.415432 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -92.613208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.613208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.613208 (E_RNA) where: Base-Base interactions energy: -32.692 where: short stacking energy: -23.909 Base-Backbone interact. energy: -0.222 local terms energy: -59.699492 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -10.561 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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -254.353624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.353624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.353624 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -71.662 Base-Backbone interact. energy: 0.550 local terms energy: -91.464046 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -246.743154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.743154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.743154 (E_RNA) where: Base-Base interactions energy: -155.605 where: short stacking energy: -64.270 Base-Backbone interact. energy: -0.215 local terms energy: -90.922802 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -21.635 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -241.381396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.381396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.381396 (E_RNA) where: Base-Base interactions energy: -154.249 where: short stacking energy: -72.995 Base-Backbone interact. energy: -0.025 local terms energy: -87.108161 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -235.079881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.079881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.079881 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -64.298 Base-Backbone interact. energy: 1.659 local terms energy: -79.675424 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -16.687 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -105.495103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.495103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.495103 (E_RNA) where: Base-Base interactions energy: -42.161 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.219 local terms energy: -63.114459 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -1.440 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -111.513604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.513604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.513604 (E_RNA) where: Base-Base interactions energy: -52.758 where: short stacking energy: -46.453 Base-Backbone interact. energy: -0.089 local terms energy: -58.665665 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -107.409011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409011 (E_RNA) where: Base-Base interactions energy: -55.683 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.158 local terms energy: -51.567818 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -0.910 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -83.819658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.819658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.819658 (E_RNA) where: Base-Base interactions energy: -28.364 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.062 local terms energy: -55.393761 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -6.810 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -95.842430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.842430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842430 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -16.478 Base-Backbone interact. energy: -0.683 local terms energy: -55.667649 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: 3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -81.923564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.923564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.923564 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.329 local terms energy: -52.461504 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: 5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -260.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.591972 (E_RNA) where: Base-Base interactions energy: -168.338 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.012 local terms energy: -92.242137 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -245.948366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.948366 (E_RNA) where: Base-Base interactions energy: -161.958 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.101 local terms energy: -83.889626 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -240.079839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.079839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079839 (E_RNA) where: Base-Base interactions energy: -152.086 where: short stacking energy: -77.886 Base-Backbone interact. energy: -0.001 local terms energy: -87.992272 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -253.404685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.404685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.404685 (E_RNA) where: Base-Base interactions energy: -164.554 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.112 local terms energy: -88.738193 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -24.467 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: 236 Temperature: 1.100000 Total energy: -118.620140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.620140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.620140 (E_RNA) where: Base-Base interactions energy: -50.667 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.073 local terms energy: -67.880041 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.879 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: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -107.385138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.385138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.385138 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -33.634 Base-Backbone interact. energy: 1.592 local terms energy: -68.371581 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -106.391817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.391817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.391817 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -41.502 Base-Backbone interact. energy: -0.204 local terms energy: -64.685046 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -12.201 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: 236 Temperature: 1.250000 Total energy: -121.213883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.213883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.213883 (E_RNA) where: Base-Base interactions energy: -57.691 where: short stacking energy: -47.458 Base-Backbone interact. energy: -0.052 local terms energy: -63.470604 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -15.365 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -97.625029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.625029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.625029 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -28.593 Base-Backbone interact. energy: 5.398 local terms energy: -52.976300 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -95.056031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.056031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.056031 (E_RNA) where: Base-Base interactions energy: -36.273 where: short stacking energy: -25.225 Base-Backbone interact. energy: 0.773 local terms energy: -59.555966 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -5.178 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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -268.519043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.519043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.519043 (E_RNA) where: Base-Base interactions energy: -172.285 where: short stacking energy: -79.723 Base-Backbone interact. energy: -0.019 local terms energy: -96.214409 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -252.342184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342184 (E_RNA) where: Base-Base interactions energy: -154.130 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.149 local terms energy: -98.063192 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -243.409328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.409328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.409328 (E_RNA) where: Base-Base interactions energy: -164.176 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.094 local terms energy: -79.139222 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -237.337371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.337371 (E_RNA) where: Base-Base interactions energy: -154.952 where: short stacking energy: -65.999 Base-Backbone interact. energy: 0.105 local terms energy: -82.490210 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -130.026045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026045 (E_RNA) where: Base-Base interactions energy: -64.899 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.131 local terms energy: -64.996108 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -109.288835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.288835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.288835 (E_RNA) where: Base-Base interactions energy: -40.213 where: short stacking energy: -30.637 Base-Backbone interact. energy: -0.422 local terms energy: -68.654619 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -90.904249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.904249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.904249 (E_RNA) where: Base-Base interactions energy: -31.996 where: short stacking energy: -24.093 Base-Backbone interact. energy: 0.211 local terms energy: -59.119460 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -123.435072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.435072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.435072 (E_RNA) where: Base-Base interactions energy: -55.975 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.101 local terms energy: -67.358466 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -8.341 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -80.585680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.585680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.585680 (E_RNA) where: Base-Base interactions energy: -39.365 where: short stacking energy: -22.464 Base-Backbone interact. energy: -1.709 local terms energy: -39.511386 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -2.228 tors. eta vs tors. theta energy: 7.205 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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -81.860661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.860661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.860661 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -28.353 Base-Backbone interact. energy: -0.005 local terms energy: -47.494173 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: 2.337 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -259.351695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.351695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.351695 (E_RNA) where: Base-Base interactions energy: -167.343 where: short stacking energy: -76.376 Base-Backbone interact. energy: -0.046 local terms energy: -91.962339 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -252.168564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.168564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.168564 (E_RNA) where: Base-Base interactions energy: -163.921 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.299 local terms energy: -87.948831 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -232.638377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.638377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.638377 (E_RNA) where: Base-Base interactions energy: -149.716 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.009 local terms energy: -82.912864 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -230.969567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.969567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969567 (E_RNA) where: Base-Base interactions energy: -155.633 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.315 local terms energy: -75.020910 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -15.936 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -112.998781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.998781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.998781 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -45.438 Base-Backbone interact. energy: -0.183 local terms energy: -67.377579 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -9.057 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -126.422646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.422646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.422646 (E_RNA) where: Base-Base interactions energy: -66.156 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.046 local terms energy: -60.220149 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -5.971 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -101.362022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.362022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.362022 (E_RNA) where: Base-Base interactions energy: -52.891 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.284 local terms energy: -48.187465 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -1.350 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -96.513193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.513193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.513193 (E_RNA) where: Base-Base interactions energy: -34.628 where: short stacking energy: -34.598 Base-Backbone interact. energy: 0.826 local terms energy: -62.711630 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -93.043607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.043607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.043607 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -19.649 Base-Backbone interact. energy: 0.392 local terms energy: -50.733758 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -82.202266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.202266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.202266 (E_RNA) where: Base-Base interactions energy: -20.710 where: short stacking energy: -20.710 Base-Backbone interact. energy: -0.144 local terms energy: -61.348882 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -257.585701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.585701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.585701 (E_RNA) where: Base-Base interactions energy: -170.059 where: short stacking energy: -78.565 Base-Backbone interact. energy: -0.133 local terms energy: -87.393761 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -244.653447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.653447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.653447 (E_RNA) where: Base-Base interactions energy: -157.378 where: short stacking energy: -72.942 Base-Backbone interact. energy: -0.662 local terms energy: -86.612712 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.429 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -251.231072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.231072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.231072 (E_RNA) where: Base-Base interactions energy: -164.530 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.073 local terms energy: -86.628067 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -20.880 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -248.257324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.257324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.257324 (E_RNA) where: Base-Base interactions energy: -159.343 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.085 local terms energy: -88.830120 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -21.005 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: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -119.649031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.649031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.649031 (E_RNA) where: Base-Base interactions energy: -40.942 where: short stacking energy: -39.104 Base-Backbone interact. energy: -0.168 local terms energy: -78.539149 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -103.533485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.533485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.533485 (E_RNA) where: Base-Base interactions energy: -38.724 where: short stacking energy: -34.938 Base-Backbone interact. energy: -0.252 local terms energy: -64.557936 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -90.160567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.160567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.160567 (E_RNA) where: Base-Base interactions energy: -30.506 where: short stacking energy: -29.666 Base-Backbone interact. energy: -0.216 local terms energy: -59.438244 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -1.680 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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -91.460907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.460907 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -18.235 Base-Backbone interact. energy: -0.592 local terms energy: -55.143323 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -78.797831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.797831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.797831 (E_RNA) where: Base-Base interactions energy: -20.192 where: short stacking energy: -20.192 Base-Backbone interact. energy: -0.105 local terms energy: -58.501281 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -78.700998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.700998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.700998 (E_RNA) where: Base-Base interactions energy: -25.414 where: short stacking energy: -25.414 Base-Backbone interact. energy: -0.495 local terms energy: -52.791882 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -6.225 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -253.797761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.797761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.797761 (E_RNA) where: Base-Base interactions energy: -164.852 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.000 local terms energy: -88.945784 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.571 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -243.129568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.129568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.129568 (E_RNA) where: Base-Base interactions energy: -154.329 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.003 local terms energy: -88.797987 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -12.995 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -240.068991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.068991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.068991 (E_RNA) where: Base-Base interactions energy: -165.259 where: short stacking energy: -71.184 Base-Backbone interact. energy: 0.191 local terms energy: -75.000621 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -5.942 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -238.806106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.806106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.806106 (E_RNA) where: Base-Base interactions energy: -155.392 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.017 local terms energy: -83.397050 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -25.344 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -116.551070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.551070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.551070 (E_RNA) where: Base-Base interactions energy: -65.358 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.798 local terms energy: -50.394973 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -106.009686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.009686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.009686 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.169 local terms energy: -72.538440 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -93.534869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.534869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.534869 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.391 local terms energy: -56.431443 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -3.188 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: 240 Temperature: 1.250000 Total energy: -90.249879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.249879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.249879 (E_RNA) where: Base-Base interactions energy: -32.561 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.100 local terms energy: -57.588302 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -93.433535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.433535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.433535 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.245 local terms energy: -55.798260 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -6.186 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -80.274478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.274478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.274478 (E_RNA) where: Base-Base interactions energy: -34.690 where: short stacking energy: -24.560 Base-Backbone interact. energy: -0.156 local terms energy: -45.428352 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -259.536911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.536911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536911 (E_RNA) where: Base-Base interactions energy: -165.363 where: short stacking energy: -76.743 Base-Backbone interact. energy: 0.806 local terms energy: -94.980721 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -241.476877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.476877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.476877 (E_RNA) where: Base-Base interactions energy: -161.138 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.128 local terms energy: -80.210405 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -244.531671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.531671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.531671 (E_RNA) where: Base-Base interactions energy: -160.259 where: short stacking energy: -73.935 Base-Backbone interact. energy: 0.608 local terms energy: -84.880638 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -23.844 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -230.095114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.095114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.095114 (E_RNA) where: Base-Base interactions energy: -151.981 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.079 local terms energy: -78.034514 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -118.442357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.442357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.442357 (E_RNA) where: Base-Base interactions energy: -49.415 where: short stacking energy: -47.234 Base-Backbone interact. energy: -0.134 local terms energy: -68.893120 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -107.149767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.149767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149767 (E_RNA) where: Base-Base interactions energy: -49.489 where: short stacking energy: -35.860 Base-Backbone interact. energy: 3.482 local terms energy: -61.142759 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.913 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -88.962026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.962026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.962026 (E_RNA) where: Base-Base interactions energy: -29.916 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.149 local terms energy: -58.897452 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -87.985748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.985748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.985748 (E_RNA) where: Base-Base interactions energy: -37.364 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.568 local terms energy: -50.053485 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -83.399810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.399810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.399810 (E_RNA) where: Base-Base interactions energy: -32.946 where: short stacking energy: -15.178 Base-Backbone interact. energy: -0.119 local terms energy: -50.334720 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: 5.934 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -88.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.553268 (E_RNA) where: Base-Base interactions energy: -27.209 where: short stacking energy: -27.209 Base-Backbone interact. energy: 2.713 local terms energy: -64.057701 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -9.394 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -251.871631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.871631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.871631 (E_RNA) where: Base-Base interactions energy: -170.445 where: short stacking energy: -77.644 Base-Backbone interact. energy: -0.136 local terms energy: -81.290168 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -21.774 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -246.010084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.010084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.010084 (E_RNA) where: Base-Base interactions energy: -153.380 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.726 local terms energy: -91.904109 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -242.210136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.210136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.210136 (E_RNA) where: Base-Base interactions energy: -153.093 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.018 local terms energy: -89.099468 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -24.969 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: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -237.860308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.860308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.860308 (E_RNA) where: Base-Base interactions energy: -147.687 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.129 local terms energy: -90.044337 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -120.451149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.451149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.451149 (E_RNA) where: Base-Base interactions energy: -53.221 where: short stacking energy: -34.895 Base-Backbone interact. energy: -0.164 local terms energy: -67.066396 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -95.402834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.402834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.402834 (E_RNA) where: Base-Base interactions energy: -30.065 where: short stacking energy: -21.552 Base-Backbone interact. energy: -0.092 local terms energy: -65.245262 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -90.817433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.817433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.817433 (E_RNA) where: Base-Base interactions energy: -33.586 where: short stacking energy: -34.020 Base-Backbone interact. energy: -0.229 local terms energy: -57.001726 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -5.710 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -96.429323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.429323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.429323 (E_RNA) where: Base-Base interactions energy: -44.420 where: short stacking energy: -30.228 Base-Backbone interact. energy: -0.426 local terms energy: -51.582782 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -94.434655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.434655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.434655 (E_RNA) where: Base-Base interactions energy: -39.202 where: short stacking energy: -18.856 Base-Backbone interact. energy: -0.212 local terms energy: -55.021273 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -76.242720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.242720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.242720 (E_RNA) where: Base-Base interactions energy: -24.446 where: short stacking energy: -17.602 Base-Backbone interact. energy: -1.410 local terms energy: -50.386576 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: 7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -247.619392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.619392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.619392 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -62.717 Base-Backbone interact. energy: -0.156 local terms energy: -92.308909 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -259.202157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.202157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.202157 (E_RNA) where: Base-Base interactions energy: -166.183 where: short stacking energy: -77.775 Base-Backbone interact. energy: -0.426 local terms energy: -92.593169 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -27.387 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -246.739051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.739051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.739051 (E_RNA) where: Base-Base interactions energy: -160.786 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.007 local terms energy: -85.945693 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -240.093468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.093468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.093468 (E_RNA) where: Base-Base interactions energy: -148.988 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.168 local terms energy: -90.937698 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -118.406313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.406313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.406313 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.209 local terms energy: -71.744121 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -102.285512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.285512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285512 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.235 local terms energy: -58.410041 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -109.107677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.107677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.107677 (E_RNA) where: Base-Base interactions energy: -46.183 where: short stacking energy: -32.774 Base-Backbone interact. energy: -0.127 local terms energy: -62.796821 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -7.187 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: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -90.335118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.335118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.335118 (E_RNA) where: Base-Base interactions energy: -34.171 where: short stacking energy: -23.082 Base-Backbone interact. energy: -0.203 local terms energy: -55.960843 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -82.739183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.739183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.739183 (E_RNA) where: Base-Base interactions energy: -24.572 where: short stacking energy: -24.572 Base-Backbone interact. energy: -0.156 local terms energy: -58.011192 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -82.230729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.230729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.230729 (E_RNA) where: Base-Base interactions energy: -25.251 where: short stacking energy: -24.712 Base-Backbone interact. energy: 0.052 local terms energy: -57.031432 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -265.951031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.951031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.951031 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -81.827 Base-Backbone interact. energy: 0.126 local terms energy: -94.734287 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -11.100 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -239.512080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.512080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.512080 (E_RNA) where: Base-Base interactions energy: -158.843 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.098 local terms energy: -80.571829 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -245.046223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.046223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.046223 (E_RNA) where: Base-Base interactions energy: -161.313 where: short stacking energy: -69.814 Base-Backbone interact. energy: -0.472 local terms energy: -83.262086 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -233.664671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.664671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.664671 (E_RNA) where: Base-Base interactions energy: -154.126 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.012 local terms energy: -79.526707 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -22.046 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -108.295399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.295399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.295399 (E_RNA) where: Base-Base interactions energy: -45.019 where: short stacking energy: -45.019 Base-Backbone interact. energy: -0.087 local terms energy: -63.189089 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -112.294316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.294316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.294316 (E_RNA) where: Base-Base interactions energy: -58.158 where: short stacking energy: -34.356 Base-Backbone interact. energy: -0.206 local terms energy: -53.930096 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -108.082843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.082843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.082843 (E_RNA) where: Base-Base interactions energy: -46.417 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.176 local terms energy: -61.489728 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -87.922878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922878 (E_RNA) where: Base-Base interactions energy: -34.826 where: short stacking energy: -33.137 Base-Backbone interact. energy: -0.136 local terms energy: -52.960611 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -93.136179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.136179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.136179 (E_RNA) where: Base-Base interactions energy: -27.288 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.039 local terms energy: -65.809006 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -86.929117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.929117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.929117 (E_RNA) where: Base-Base interactions energy: -39.580 where: short stacking energy: -21.203 Base-Backbone interact. energy: -0.027 local terms energy: -47.321911 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -249.938474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.938474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.938474 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.005 local terms energy: -93.087171 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -258.816008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.816008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.816008 (E_RNA) where: Base-Base interactions energy: -168.671 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.084 local terms energy: -90.060766 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -230.731370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.731370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731370 (E_RNA) where: Base-Base interactions energy: -148.051 where: short stacking energy: -64.706 Base-Backbone interact. energy: 0.289 local terms energy: -82.969287 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -234.277601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.277601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.277601 (E_RNA) where: Base-Base interactions energy: -153.198 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.020 local terms energy: -81.059648 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -128.508170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.508170 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -50.954 Base-Backbone interact. energy: 1.682 local terms energy: -77.841672 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -154.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.689676 (E_RNA) where: Base-Base interactions energy: -85.601 where: short stacking energy: -51.442 Base-Backbone interact. energy: -0.055 local terms energy: -69.033931 where: bonds (distance) C4'-P energy: -9.713 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -14.130 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -97.010703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.010703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.010703 (E_RNA) where: Base-Base interactions energy: -43.509 where: short stacking energy: -39.066 Base-Backbone interact. energy: 1.182 local terms energy: -54.684574 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -102.566935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.566935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.566935 (E_RNA) where: Base-Base interactions energy: -38.173 where: short stacking energy: -24.389 Base-Backbone interact. energy: -0.966 local terms energy: -63.427777 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -84.828785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.828785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.828785 (E_RNA) where: Base-Base interactions energy: -35.283 where: short stacking energy: -23.789 Base-Backbone interact. energy: -0.394 local terms energy: -49.151532 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: 1.555 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: 245 Temperature: 1.350000 Total energy: -98.359404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.359404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.359404 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -32.080 Base-Backbone interact. energy: -0.150 local terms energy: -55.862409 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -261.732791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.732791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732791 (E_RNA) where: Base-Base interactions energy: -172.516 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.010 local terms energy: -89.207060 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -249.973733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.973733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.973733 (E_RNA) where: Base-Base interactions energy: -160.792 where: short stacking energy: -71.086 Base-Backbone interact. energy: -0.007 local terms energy: -89.174581 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -9.846 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -237.740775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.740775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.740775 (E_RNA) where: Base-Base interactions energy: -156.253 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.180 local terms energy: -81.307212 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -227.065004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.065004 (E_RNA) where: Base-Base interactions energy: -152.753 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.582 local terms energy: -73.729986 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.367 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -126.749470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.749470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.749470 (E_RNA) where: Base-Base interactions energy: -49.558 where: short stacking energy: -44.855 Base-Backbone interact. energy: 0.345 local terms energy: -77.536935 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -114.240816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.240816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.240816 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.201 local terms energy: -73.896287 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -7.465 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -112.291631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.291631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.291631 (E_RNA) where: Base-Base interactions energy: -54.647 where: short stacking energy: -43.199 Base-Backbone interact. energy: 3.457 local terms energy: -61.101904 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -93.784989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784989 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -28.013 Base-Backbone interact. energy: -0.421 local terms energy: -53.510391 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -83.317305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.317305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.317305 (E_RNA) where: Base-Base interactions energy: -20.895 where: short stacking energy: -20.895 Base-Backbone interact. energy: -0.033 local terms energy: -62.389171 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -11.289 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -79.713943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.713943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.713943 (E_RNA) where: Base-Base interactions energy: -19.729 where: short stacking energy: -17.797 Base-Backbone interact. energy: -1.102 local terms energy: -58.883029 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: 8.586 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -250.932524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.932524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.932524 (E_RNA) where: Base-Base interactions energy: -159.248 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.047 local terms energy: -91.637730 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -253.814571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.814571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.814571 (E_RNA) where: Base-Base interactions energy: -164.292 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.291 local terms energy: -89.230730 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -235.180373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.180373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.180373 (E_RNA) where: Base-Base interactions energy: -153.209 where: short stacking energy: -64.256 Base-Backbone interact. energy: -0.143 local terms energy: -81.829107 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -16.247 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -236.091498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.091498 (E_RNA) where: Base-Base interactions energy: -147.093 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.043 local terms energy: -88.954818 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -113.987478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.987478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.987478 (E_RNA) where: Base-Base interactions energy: -41.454 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.182 local terms energy: -72.351553 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -110.781934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.781934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.781934 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.122 local terms energy: -70.811173 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -96.930307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.930307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.930307 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.117 local terms energy: -55.714258 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -8.964 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -88.124974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.124974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.124974 (E_RNA) where: Base-Base interactions energy: -29.649 where: short stacking energy: -25.305 Base-Backbone interact. energy: -0.119 local terms energy: -58.356372 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -94.814689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.814689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.814689 (E_RNA) where: Base-Base interactions energy: -29.906 where: short stacking energy: -25.827 Base-Backbone interact. energy: -0.355 local terms energy: -64.554145 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -77.897392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.897392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.897392 (E_RNA) where: Base-Base interactions energy: -26.004 where: short stacking energy: -25.761 Base-Backbone interact. energy: -0.227 local terms energy: -51.665763 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -256.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573121 (E_RNA) where: Base-Base interactions energy: -168.589 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.111 local terms energy: -87.873282 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -248.909544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.909544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.909544 (E_RNA) where: Base-Base interactions energy: -159.400 where: short stacking energy: -66.408 Base-Backbone interact. energy: -0.007 local terms energy: -89.502881 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -239.850713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850713 (E_RNA) where: Base-Base interactions energy: -156.452 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.142 local terms energy: -83.255889 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -235.403151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.403151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.403151 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -69.031 Base-Backbone interact. energy: -0.373 local terms energy: -78.638455 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -19.948 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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -114.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.107263 (E_RNA) where: Base-Base interactions energy: -49.227 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.443 local terms energy: -64.436854 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -122.147877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.147877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.147877 (E_RNA) where: Base-Base interactions energy: -60.446 where: short stacking energy: -36.708 Base-Backbone interact. energy: -0.195 local terms energy: -61.506655 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -2.691 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -95.152046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.152046 (E_RNA) where: Base-Base interactions energy: -36.186 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.611 local terms energy: -58.354942 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -6.715 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -103.983847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.983847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.983847 (E_RNA) where: Base-Base interactions energy: -44.829 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.161 local terms energy: -58.993684 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -82.848733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.848733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.848733 (E_RNA) where: Base-Base interactions energy: -26.986 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.018 local terms energy: -55.844245 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -5.454 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -91.160862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.160862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.160862 (E_RNA) where: Base-Base interactions energy: -37.782 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.380 local terms energy: -52.999053 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -0.180 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -261.033044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.033044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.033044 (E_RNA) where: Base-Base interactions energy: -168.611 where: short stacking energy: -81.313 Base-Backbone interact. energy: -0.010 local terms energy: -92.412354 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.492 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -251.643620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.643620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.643620 (E_RNA) where: Base-Base interactions energy: -154.047 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.015 local terms energy: -97.581599 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -12.284 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: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -242.609968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.609968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.609968 (E_RNA) where: Base-Base interactions energy: -148.430 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.106 local terms energy: -94.073577 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -224.865850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.865850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.865850 (E_RNA) where: Base-Base interactions energy: -147.273 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.536 local terms energy: -77.056413 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -136.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.426063 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.363 local terms energy: -79.117418 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -14.511 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -109.910632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.910632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.910632 (E_RNA) where: Base-Base interactions energy: -36.443 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.107 local terms energy: -73.361389 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -112.545242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.545242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.545242 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.516 local terms energy: -66.520739 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -89.861995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.861995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.861995 (E_RNA) where: Base-Base interactions energy: -26.992 where: short stacking energy: -17.785 Base-Backbone interact. energy: -0.019 local terms energy: -62.850930 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -13.206 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -84.742826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.742826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.742826 (E_RNA) where: Base-Base interactions energy: -33.472 where: short stacking energy: -32.206 Base-Backbone interact. energy: -0.085 local terms energy: -51.185448 where: bonds (distance) C4'-P energy: -9.182 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -89.121162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.121162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.121162 (E_RNA) where: Base-Base interactions energy: -30.101 where: short stacking energy: -28.406 Base-Backbone interact. energy: 2.111 local terms energy: -61.130805 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -262.470307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.470307 (E_RNA) where: Base-Base interactions energy: -168.286 where: short stacking energy: -74.847 Base-Backbone interact. energy: -0.007 local terms energy: -94.176804 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.509 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -257.850348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.850348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.850348 (E_RNA) where: Base-Base interactions energy: -166.415 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.004 local terms energy: -91.431018 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -244.181303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.181303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.181303 (E_RNA) where: Base-Base interactions energy: -150.102 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.131 local terms energy: -93.948014 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -14.881 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -242.011599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.011599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.011599 (E_RNA) where: Base-Base interactions energy: -148.726 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.113 local terms energy: -93.172690 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -13.612 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -111.469206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.469206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.469206 (E_RNA) where: Base-Base interactions energy: -43.225 where: short stacking energy: -39.276 Base-Backbone interact. energy: -0.155 local terms energy: -68.090033 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -14.779 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -96.780481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.780481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.780481 (E_RNA) where: Base-Base interactions energy: -40.693 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.148 local terms energy: -55.939295 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -95.748440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.748440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.748440 (E_RNA) where: Base-Base interactions energy: -26.010 where: short stacking energy: -24.021 Base-Backbone interact. energy: -0.043 local terms energy: -69.694869 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -96.378291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.378291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.378291 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.045 local terms energy: -60.587523 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -94.259088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.259088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.259088 (E_RNA) where: Base-Base interactions energy: -36.467 where: short stacking energy: -25.602 Base-Backbone interact. energy: -0.160 local terms energy: -57.632580 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -82.980241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.980241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.980241 (E_RNA) where: Base-Base interactions energy: -21.046 where: short stacking energy: -19.825 Base-Backbone interact. energy: -0.050 local terms energy: -61.884493 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -260.827600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.827600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.827600 (E_RNA) where: Base-Base interactions energy: -166.462 where: short stacking energy: -72.881 Base-Backbone interact. energy: -0.024 local terms energy: -94.341965 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -254.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.225253 (E_RNA) where: Base-Base interactions energy: -167.162 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.022 local terms energy: -87.041825 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -248.518325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.518325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.518325 (E_RNA) where: Base-Base interactions energy: -160.678 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.143 local terms energy: -87.696817 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -240.536867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.536867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.536867 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.063 local terms energy: -79.498468 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -125.287445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.287445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.287445 (E_RNA) where: Base-Base interactions energy: -57.454 where: short stacking energy: -39.569 Base-Backbone interact. energy: -0.320 local terms energy: -67.513227 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -107.424550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.424550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.424550 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.143 local terms energy: -64.529860 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -9.420 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -115.256233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.256233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.256233 (E_RNA) where: Base-Base interactions energy: -55.938 where: short stacking energy: -41.560 Base-Backbone interact. energy: -0.272 local terms energy: -59.046051 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -9.409 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: 251 Temperature: 1.250000 Total energy: -101.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.565534 (E_RNA) where: Base-Base interactions energy: -39.573 where: short stacking energy: -39.192 Base-Backbone interact. energy: -0.617 local terms energy: -61.375818 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -85.778777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.778777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.778777 (E_RNA) where: Base-Base interactions energy: -26.610 where: short stacking energy: -19.109 Base-Backbone interact. energy: -0.943 local terms energy: -58.225917 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -117.584330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.584330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.584330 (E_RNA) where: Base-Base interactions energy: -62.031 where: short stacking energy: -25.283 Base-Backbone interact. energy: -0.445 local terms energy: -55.108376 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -2.627 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -258.434059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.434059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.434059 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -73.118 Base-Backbone interact. energy: -0.010 local terms energy: -94.522166 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.860 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -252.635370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.635370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.635370 (E_RNA) where: Base-Base interactions energy: -162.026 where: short stacking energy: -70.889 Base-Backbone interact. energy: 0.602 local terms energy: -91.211886 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -20.767 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -252.941038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.941038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.941038 (E_RNA) where: Base-Base interactions energy: -159.986 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.004 local terms energy: -92.950917 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -24.089 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -250.467220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.467220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.467220 (E_RNA) where: Base-Base interactions energy: -154.824 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.136 local terms energy: -95.507149 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -111.567071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.567071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.567071 (E_RNA) where: Base-Base interactions energy: -49.380 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.560 local terms energy: -61.626889 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -8.411 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -118.690274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690274 (E_RNA) where: Base-Base interactions energy: -50.397 where: short stacking energy: -35.939 Base-Backbone interact. energy: -0.149 local terms energy: -68.144393 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -88.774283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.774283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.774283 (E_RNA) where: Base-Base interactions energy: -34.307 where: short stacking energy: -21.769 Base-Backbone interact. energy: -0.456 local terms energy: -54.011879 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: 6.994 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -95.686478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.686478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.686478 (E_RNA) where: Base-Base interactions energy: -38.404 where: short stacking energy: -28.853 Base-Backbone interact. energy: -0.545 local terms energy: -56.738263 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -98.785800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.785800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.785800 (E_RNA) where: Base-Base interactions energy: -41.629 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.154 local terms energy: -57.003268 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -92.050335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.050335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.050335 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -23.907 Base-Backbone interact. energy: -0.222 local terms energy: -60.835164 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -258.682945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.682945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.682945 (E_RNA) where: Base-Base interactions energy: -168.347 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.036 local terms energy: -90.300505 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -243.383925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.383925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.383925 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.039 local terms energy: -90.378248 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -22.932 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -251.531897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.531897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.531897 (E_RNA) where: Base-Base interactions energy: -160.187 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.111 local terms energy: -91.234722 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -238.385045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.385045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.385045 (E_RNA) where: Base-Base interactions energy: -159.379 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.089 local terms energy: -78.916289 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -22.578 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: 253 Temperature: 1.100000 Total energy: -135.594073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.594073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.594073 (E_RNA) where: Base-Base interactions energy: -66.851 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.121 local terms energy: -68.622254 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -116.042140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.042140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.042140 (E_RNA) where: Base-Base interactions energy: -56.501 where: short stacking energy: -36.279 Base-Backbone interact. energy: -0.079 local terms energy: -59.463029 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -6.793 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -92.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.733556 (E_RNA) where: Base-Base interactions energy: -27.479 where: short stacking energy: -23.622 Base-Backbone interact. energy: -0.057 local terms energy: -65.197717 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -94.073838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.073838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.073838 (E_RNA) where: Base-Base interactions energy: -41.111 where: short stacking energy: -40.928 Base-Backbone interact. energy: 0.289 local terms energy: -53.252176 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -92.460721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.460721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.460721 (E_RNA) where: Base-Base interactions energy: -35.588 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.360 local terms energy: -56.512280 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -83.574953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.574953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.574953 (E_RNA) where: Base-Base interactions energy: -34.872 where: short stacking energy: -19.350 Base-Backbone interact. energy: -0.024 local terms energy: -48.678773 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -250.141687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.141687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.141687 (E_RNA) where: Base-Base interactions energy: -162.711 where: short stacking energy: -80.913 Base-Backbone interact. energy: -0.033 local terms energy: -87.397678 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -260.548379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.548379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.548379 (E_RNA) where: Base-Base interactions energy: -168.655 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.094 local terms energy: -91.800027 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -24.872 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -243.243692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.243692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.243692 (E_RNA) where: Base-Base interactions energy: -152.908 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.010 local terms energy: -90.325530 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.458 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: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -244.418158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.418158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.418158 (E_RNA) where: Base-Base interactions energy: -161.342 where: short stacking energy: -72.691 Base-Backbone interact. energy: -0.044 local terms energy: -83.032285 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -13.476 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -152.918660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.918660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.918660 (E_RNA) where: Base-Base interactions energy: -79.263 where: short stacking energy: -35.977 Base-Backbone interact. energy: -0.270 local terms energy: -73.384965 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -9.644 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -161.254548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.254548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.254548 (E_RNA) where: Base-Base interactions energy: -103.289 where: short stacking energy: -54.424 Base-Backbone interact. energy: -0.064 local terms energy: -57.901439 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -7.658 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: 254 Temperature: 1.200000 Total energy: -104.059201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.059201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059201 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -31.984 Base-Backbone interact. energy: 1.165 local terms energy: -53.423734 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -99.424065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.424065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.424065 (E_RNA) where: Base-Base interactions energy: -45.220 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.140 local terms energy: -54.063790 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -87.040526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.040526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.040526 (E_RNA) where: Base-Base interactions energy: -30.865 where: short stacking energy: -18.918 Base-Backbone interact. energy: -0.695 local terms energy: -55.481419 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -10.288 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -88.824892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.824892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.824892 (E_RNA) where: Base-Base interactions energy: -36.631 where: short stacking energy: -33.535 Base-Backbone interact. energy: 0.978 local terms energy: -53.172014 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -4.076 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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -261.421277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.421277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.421277 (E_RNA) where: Base-Base interactions energy: -166.518 where: short stacking energy: -85.670 Base-Backbone interact. energy: -0.029 local terms energy: -94.874159 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -251.461931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.461931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.461931 (E_RNA) where: Base-Base interactions energy: -159.822 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.138 local terms energy: -91.502162 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -23.244 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -236.503630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.503630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.503630 (E_RNA) where: Base-Base interactions energy: -155.899 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.100 local terms energy: -80.504373 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -238.437192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.437192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.437192 (E_RNA) where: Base-Base interactions energy: -165.644 where: short stacking energy: -71.964 Base-Backbone interact. energy: -0.042 local terms energy: -72.751961 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -148.182735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.182735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.182735 (E_RNA) where: Base-Base interactions energy: -75.457 where: short stacking energy: -43.064 Base-Backbone interact. energy: -0.038 local terms energy: -72.687055 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -11.778 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -151.044919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.044919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.044919 (E_RNA) where: Base-Base interactions energy: -82.304 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.147 local terms energy: -68.593759 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -101.772687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.772687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.772687 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -24.346 Base-Backbone interact. energy: 0.107 local terms energy: -61.161380 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -84.878231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.878231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.878231 (E_RNA) where: Base-Base interactions energy: -33.227 where: short stacking energy: -24.697 Base-Backbone interact. energy: -0.378 local terms energy: -51.273246 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -1.741 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -78.183405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.183405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.183405 (E_RNA) where: Base-Base interactions energy: -19.259 where: short stacking energy: -13.286 Base-Backbone interact. energy: -0.336 local terms energy: -58.588770 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 0.611 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -99.172547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.172547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.172547 (E_RNA) where: Base-Base interactions energy: -47.058 where: short stacking energy: -29.944 Base-Backbone interact. energy: -0.335 local terms energy: -51.779588 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -264.165882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.165882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.165882 (E_RNA) where: Base-Base interactions energy: -168.999 where: short stacking energy: -73.572 Base-Backbone interact. energy: -0.157 local terms energy: -95.010526 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -248.739532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.739532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.739532 (E_RNA) where: Base-Base interactions energy: -164.969 where: short stacking energy: -76.586 Base-Backbone interact. energy: -0.004 local terms energy: -83.766395 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -236.446321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.446321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.446321 (E_RNA) where: Base-Base interactions energy: -158.785 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.033 local terms energy: -77.628912 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -243.448658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.448658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.448658 (E_RNA) where: Base-Base interactions energy: -152.307 where: short stacking energy: -73.452 Base-Backbone interact. energy: 0.362 local terms energy: -91.503789 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -21.434 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: 256 Temperature: 1.100000 Total energy: -110.772056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.772056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.772056 (E_RNA) where: Base-Base interactions energy: -57.131 where: short stacking energy: -32.765 Base-Backbone interact. energy: 0.091 local terms energy: -53.731824 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -149.668593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.668593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.668593 (E_RNA) where: Base-Base interactions energy: -91.771 where: short stacking energy: -49.007 Base-Backbone interact. energy: 2.857 local terms energy: -60.754837 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -8.492 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -91.737563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.737563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.737563 (E_RNA) where: Base-Base interactions energy: -36.080 where: short stacking energy: -29.744 Base-Backbone interact. energy: 1.364 local terms energy: -57.022220 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -95.423620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.423620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.423620 (E_RNA) where: Base-Base interactions energy: -36.513 where: short stacking energy: -32.942 Base-Backbone interact. energy: -0.188 local terms energy: -58.722023 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -84.151631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.151631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.151631 (E_RNA) where: Base-Base interactions energy: -32.172 where: short stacking energy: -32.172 Base-Backbone interact. energy: 2.630 local terms energy: -54.609159 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -3.221 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -89.309153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.309153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.309153 (E_RNA) where: Base-Base interactions energy: -30.848 where: short stacking energy: -27.683 Base-Backbone interact. energy: 1.816 local terms energy: -60.276998 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -263.413720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.413720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.413720 (E_RNA) where: Base-Base interactions energy: -167.699 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.047 local terms energy: -95.668684 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -26.632 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -256.738948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.738948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.738948 (E_RNA) where: Base-Base interactions energy: -164.608 where: short stacking energy: -81.074 Base-Backbone interact. energy: -0.008 local terms energy: -92.122234 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -21.065 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -245.100503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.100503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.100503 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.192 local terms energy: -91.550490 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -247.025428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025428 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.025 local terms energy: -92.000425 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -102.985517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.985517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.985517 (E_RNA) where: Base-Base interactions energy: -39.013 where: short stacking energy: -26.691 Base-Backbone interact. energy: -0.193 local terms energy: -63.779365 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -3.261 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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -153.027710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.027710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.027710 (E_RNA) where: Base-Base interactions energy: -89.141 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.027 local terms energy: -63.858925 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -9.943 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -102.491741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.491741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.491741 (E_RNA) where: Base-Base interactions energy: -42.996 where: short stacking energy: -39.310 Base-Backbone interact. energy: -0.209 local terms energy: -59.286592 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -102.998251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.998251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.998251 (E_RNA) where: Base-Base interactions energy: -54.835 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.196 local terms energy: -47.967376 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -92.115804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.115804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.115804 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -28.978 Base-Backbone interact. energy: -0.437 local terms energy: -62.700311 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -4.864 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -87.414405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.414405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.414405 (E_RNA) where: Base-Base interactions energy: -29.950 where: short stacking energy: -17.861 Base-Backbone interact. energy: -0.122 local terms energy: -57.342546 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -7.292 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -252.775012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.775012 (E_RNA) where: Base-Base interactions energy: -165.640 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.059 local terms energy: -87.076200 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -250.921459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.921459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.921459 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -76.069 Base-Backbone interact. energy: -0.048 local terms energy: -92.938937 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -22.715 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -248.801959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.801959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.801959 (E_RNA) where: Base-Base interactions energy: -158.810 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.016 local terms energy: -89.976459 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -248.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.442022 (E_RNA) where: Base-Base interactions energy: -161.992 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.670 local terms energy: -85.779874 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -158.062625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.062625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.062625 (E_RNA) where: Base-Base interactions energy: -86.185 where: short stacking energy: -40.219 Base-Backbone interact. energy: -0.591 local terms energy: -71.286300 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -106.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.834649 (E_RNA) where: Base-Base interactions energy: -40.322 where: short stacking energy: -40.322 Base-Backbone interact. energy: 1.208 local terms energy: -67.720595 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -8.175 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: 258 Temperature: 1.200000 Total energy: -98.964194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.964194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.964194 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -33.017 Base-Backbone interact. energy: -0.144 local terms energy: -58.860991 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -7.959 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -92.817398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.817398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.817398 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.026 local terms energy: -55.160188 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -83.247366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.247366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.247366 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -29.190 Base-Backbone interact. energy: -0.166 local terms energy: -52.427830 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -86.858885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.858885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.858885 (E_RNA) where: Base-Base interactions energy: -24.817 where: short stacking energy: -24.817 Base-Backbone interact. energy: -0.237 local terms energy: -61.805189 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -257.950140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.950140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.950140 (E_RNA) where: Base-Base interactions energy: -172.474 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.025 local terms energy: -85.451452 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -248.598365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.598365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.598365 (E_RNA) where: Base-Base interactions energy: -158.291 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.089 local terms energy: -90.218191 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -242.966777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.966777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.966777 (E_RNA) where: Base-Base interactions energy: -152.016 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.196 local terms energy: -90.754441 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -235.417937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.417937 (E_RNA) where: Base-Base interactions energy: -152.880 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.136 local terms energy: -82.402118 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -164.017698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.017698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.017698 (E_RNA) where: Base-Base interactions energy: -100.593 where: short stacking energy: -46.845 Base-Backbone interact. energy: 1.460 local terms energy: -64.884730 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -104.419366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.419366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.419366 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -32.615 Base-Backbone interact. energy: -0.121 local terms energy: -67.362419 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -103.565746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.565746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.565746 (E_RNA) where: Base-Base interactions energy: -45.671 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.072 local terms energy: -57.822821 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -3.942 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -112.205369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.205369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.205369 (E_RNA) where: Base-Base interactions energy: -50.689 where: short stacking energy: -28.018 Base-Backbone interact. energy: -1.286 local terms energy: -60.230358 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -7.636 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -85.191142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.191142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.191142 (E_RNA) where: Base-Base interactions energy: -29.897 where: short stacking energy: -17.867 Base-Backbone interact. energy: -0.340 local terms energy: -54.954035 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -78.149827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.149827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.149827 (E_RNA) where: Base-Base interactions energy: -25.421 where: short stacking energy: -23.681 Base-Backbone interact. energy: -0.428 local terms energy: -52.300877 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -10.928 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -259.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.679674 (E_RNA) where: Base-Base interactions energy: -168.988 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.060 local terms energy: -90.631292 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -25.418 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -239.552338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.552338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.552338 (E_RNA) where: Base-Base interactions energy: -165.614 where: short stacking energy: -64.264 Base-Backbone interact. energy: -0.873 local terms energy: -73.064902 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -14.479 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -240.836906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.836906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.836906 (E_RNA) where: Base-Base interactions energy: -153.713 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.062 local terms energy: -87.061818 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -22.137 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -237.777659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.777659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.777659 (E_RNA) where: Base-Base interactions energy: -153.469 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.001 local terms energy: -84.307761 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -8.354 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -179.248214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.248214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.248214 (E_RNA) where: Base-Base interactions energy: -108.446 where: short stacking energy: -52.191 Base-Backbone interact. energy: -0.169 local terms energy: -70.632684 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -13.366 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: 260 Temperature: 1.150000 Total energy: -100.377359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.377359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.377359 (E_RNA) where: Base-Base interactions energy: -39.886 where: short stacking energy: -32.296 Base-Backbone interact. energy: -0.217 local terms energy: -60.274729 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -98.248824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.248824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.248824 (E_RNA) where: Base-Base interactions energy: -37.116 where: short stacking energy: -32.576 Base-Backbone interact. energy: -0.286 local terms energy: -60.846999 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -8.926 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -87.426839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.426839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.426839 (E_RNA) where: Base-Base interactions energy: -27.820 where: short stacking energy: -27.820 Base-Backbone interact. energy: 0.787 local terms energy: -60.393657 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -94.942867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.942867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.942867 (E_RNA) where: Base-Base interactions energy: -46.036 where: short stacking energy: -36.037 Base-Backbone interact. energy: -1.300 local terms energy: -47.607316 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -90.874188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.874188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.874188 (E_RNA) where: Base-Base interactions energy: -30.071 where: short stacking energy: -25.956 Base-Backbone interact. energy: 1.879 local terms energy: -62.681619 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -8.936 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -256.827798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.827798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827798 (E_RNA) where: Base-Base interactions energy: -160.967 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.066 local terms energy: -95.795264 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -24.783 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -246.892773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.892773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.892773 (E_RNA) where: Base-Base interactions energy: -158.510 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.138 local terms energy: -88.244785 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -230.160854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.160854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.160854 (E_RNA) where: Base-Base interactions energy: -152.294 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.282 local terms energy: -77.584502 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -15.786 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -192.138108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.138108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.138108 (E_RNA) where: Base-Base interactions energy: -122.426 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.072 local terms energy: -69.639748 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -227.375881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.375881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.375881 (E_RNA) where: Base-Base interactions energy: -153.928 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.038 local terms energy: -73.410497 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -111.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.582797 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -37.646 Base-Backbone interact. energy: -0.541 local terms energy: -65.705861 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.685 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -113.081582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.081582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.081582 (E_RNA) where: Base-Base interactions energy: -57.104 where: short stacking energy: -39.975 Base-Backbone interact. energy: -0.293 local terms energy: -55.684274 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -12.994 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -98.414696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.414696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.414696 (E_RNA) where: Base-Base interactions energy: -34.800 where: short stacking energy: -33.240 Base-Backbone interact. energy: -0.002 local terms energy: -63.613480 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -92.994447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994447 (E_RNA) where: Base-Base interactions energy: -39.251 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.368 local terms energy: -53.375037 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -77.586279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.586279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.586279 (E_RNA) where: Base-Base interactions energy: -30.606 where: short stacking energy: -24.676 Base-Backbone interact. energy: -0.504 local terms energy: -46.476870 where: bonds (distance) C4'-P energy: -6.683 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -258.619501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.619501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.619501 (E_RNA) where: Base-Base interactions energy: -170.117 where: short stacking energy: -76.912 Base-Backbone interact. energy: -0.172 local terms energy: -88.330398 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -246.697510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.697510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.697510 (E_RNA) where: Base-Base interactions energy: -156.922 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.017 local terms energy: -89.758203 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -12.054 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -238.865603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.865603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.865603 (E_RNA) where: Base-Base interactions energy: -147.991 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.015 local terms energy: -90.859535 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -20.498 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -199.022116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.022116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.022116 (E_RNA) where: Base-Base interactions energy: -117.801 where: short stacking energy: -64.759 Base-Backbone interact. energy: -0.104 local terms energy: -81.117113 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -230.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.857750 (E_RNA) where: Base-Base interactions energy: -149.159 where: short stacking energy: -62.856 Base-Backbone interact. energy: -0.011 local terms energy: -81.687848 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -96.744232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.744232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744232 (E_RNA) where: Base-Base interactions energy: -32.895 where: short stacking energy: -32.895 Base-Backbone interact. energy: -0.018 local terms energy: -63.831250 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -110.951098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.951098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.951098 (E_RNA) where: Base-Base interactions energy: -46.597 where: short stacking energy: -33.677 Base-Backbone interact. energy: -0.287 local terms energy: -64.067042 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -111.083917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.083917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.083917 (E_RNA) where: Base-Base interactions energy: -58.918 where: short stacking energy: -33.477 Base-Backbone interact. energy: -0.003 local terms energy: -52.163255 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -83.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.907018 (E_RNA) where: Base-Base interactions energy: -40.939 where: short stacking energy: -23.446 Base-Backbone interact. energy: 0.345 local terms energy: -43.312908 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: 2.589 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -82.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.326069 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -18.473 Base-Backbone interact. energy: -0.280 local terms energy: -48.015768 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -6.987 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -254.813706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.813706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.813706 (E_RNA) where: Base-Base interactions energy: -170.881 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.069 local terms energy: -83.864098 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -240.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.573593 (E_RNA) where: Base-Base interactions energy: -154.859 where: short stacking energy: -67.764 Base-Backbone interact. energy: -0.180 local terms energy: -85.534825 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -253.224065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.224065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.224065 (E_RNA) where: Base-Base interactions energy: -156.291 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.009 local terms energy: -96.923725 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -26.968 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: 263 Temperature: 1.050000 Total energy: -239.310181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.310181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.310181 (E_RNA) where: Base-Base interactions energy: -159.121 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.002 local terms energy: -80.186694 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -196.506806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.506806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.506806 (E_RNA) where: Base-Base interactions energy: -118.750 where: short stacking energy: -58.198 Base-Backbone interact. energy: -0.001 local terms energy: -77.755769 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -115.118079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.118079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.118079 (E_RNA) where: Base-Base interactions energy: -53.646 where: short stacking energy: -32.139 Base-Backbone interact. energy: 0.073 local terms energy: -61.545109 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -5.506 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: 263 Temperature: 1.200000 Total energy: -91.576780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.576780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.576780 (E_RNA) where: Base-Base interactions energy: -34.563 where: short stacking energy: -34.563 Base-Backbone interact. energy: -0.056 local terms energy: -56.957462 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -2.882 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -106.992769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.992769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.992769 (E_RNA) where: Base-Base interactions energy: -54.413 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.129 local terms energy: -52.450832 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -88.185293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.185293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.185293 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.542 local terms energy: -52.386297 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -89.950879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.950879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.950879 (E_RNA) where: Base-Base interactions energy: -22.202 where: short stacking energy: -21.432 Base-Backbone interact. energy: -0.122 local terms energy: -67.627181 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.390 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -261.406648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.406648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.406648 (E_RNA) where: Base-Base interactions energy: -171.031 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.032 local terms energy: -90.343809 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -13.389 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: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -244.861979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.861979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.861979 (E_RNA) where: Base-Base interactions energy: -155.048 where: short stacking energy: -73.445 Base-Backbone interact. energy: -0.236 local terms energy: -89.578736 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -18.428 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: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -247.946732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.946732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.946732 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.063 local terms energy: -84.338636 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -233.116826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.116826 (E_RNA) where: Base-Base interactions energy: -148.080 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.081 local terms energy: -84.955575 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -187.514378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.514378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.514378 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.040 local terms energy: -79.715929 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -8.221 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -98.736531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.736531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.736531 (E_RNA) where: Base-Base interactions energy: -42.850 where: short stacking energy: -27.453 Base-Backbone interact. energy: 0.613 local terms energy: -56.499075 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -119.482031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.482031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.482031 (E_RNA) where: Base-Base interactions energy: -60.771 where: short stacking energy: -25.872 Base-Backbone interact. energy: -0.791 local terms energy: -57.920147 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -95.044239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.044239 (E_RNA) where: Base-Base interactions energy: -44.530 where: short stacking energy: -33.424 Base-Backbone interact. energy: 0.876 local terms energy: -51.390262 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -4.111 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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -85.128328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.128328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.128328 (E_RNA) where: Base-Base interactions energy: -23.014 where: short stacking energy: -21.531 Base-Backbone interact. energy: -0.023 local terms energy: -62.091327 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -1.139 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: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -90.075838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.075838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.075838 (E_RNA) where: Base-Base interactions energy: -31.817 where: short stacking energy: -31.817 Base-Backbone interact. energy: -0.026 local terms energy: -58.233009 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -258.752195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.752195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.752195 (E_RNA) where: Base-Base interactions energy: -173.795 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.042 local terms energy: -84.914602 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -10.325 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: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -251.014713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.014713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.014713 (E_RNA) where: Base-Base interactions energy: -163.174 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.012 local terms energy: -87.828667 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -238.608518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.608518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.608518 (E_RNA) where: Base-Base interactions energy: -153.257 where: short stacking energy: -68.647 Base-Backbone interact. energy: -0.072 local terms energy: -85.279127 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -22.222 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -231.776845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.776845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.776845 (E_RNA) where: Base-Base interactions energy: -148.586 where: short stacking energy: -67.027 Base-Backbone interact. energy: 0.219 local terms energy: -83.409695 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -154.236283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.236283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.236283 (E_RNA) where: Base-Base interactions energy: -82.350 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.086 local terms energy: -71.800231 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -115.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.856269 (E_RNA) where: Base-Base interactions energy: -62.708 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.028 local terms energy: -53.120073 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -107.195695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.195695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.195695 (E_RNA) where: Base-Base interactions energy: -56.706 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.577 local terms energy: -49.912271 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -6.445 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -90.362193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.362193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.362193 (E_RNA) where: Base-Base interactions energy: -34.241 where: short stacking energy: -14.240 Base-Backbone interact. energy: -0.626 local terms energy: -55.494800 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -13.350 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -86.662657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.662657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.662657 (E_RNA) where: Base-Base interactions energy: -31.588 where: short stacking energy: -26.401 Base-Backbone interact. energy: -0.337 local terms energy: -54.738305 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -6.573 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: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -108.659940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.659940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.659940 (E_RNA) where: Base-Base interactions energy: -52.233 where: short stacking energy: -16.276 Base-Backbone interact. energy: -1.515 local terms energy: -54.912031 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -262.498932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.498932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.498932 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.008 local terms energy: -94.937695 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.965 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -255.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.192517 (E_RNA) where: Base-Base interactions energy: -164.561 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.002 local terms energy: -90.629731 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -246.291560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.291560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.291560 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -70.655 Base-Backbone interact. energy: 0.296 local terms energy: -88.562819 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -234.129958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.129958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.129958 (E_RNA) where: Base-Base interactions energy: -150.709 where: short stacking energy: -63.404 Base-Backbone interact. energy: -0.053 local terms energy: -83.367968 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -23.841 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -115.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.971949 (E_RNA) where: Base-Base interactions energy: -56.928 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.209 local terms energy: -58.834888 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -8.338 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.953 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -106.223363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.223363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.223363 (E_RNA) where: Base-Base interactions energy: -51.654 where: short stacking energy: -37.809 Base-Backbone interact. energy: -0.663 local terms energy: -53.906629 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -4.357 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -103.447323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.447323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.447323 (E_RNA) where: Base-Base interactions energy: -58.674 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.041 local terms energy: -44.732932 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -97.908906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.908906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.908906 (E_RNA) where: Base-Base interactions energy: -34.902 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.103 local terms energy: -62.904048 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -96.975107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.975107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.975107 (E_RNA) where: Base-Base interactions energy: -38.393 where: short stacking energy: -38.393 Base-Backbone interact. energy: -0.153 local terms energy: -58.428993 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -78.464970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.464970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.464970 (E_RNA) where: Base-Base interactions energy: -25.348 where: short stacking energy: -13.569 Base-Backbone interact. energy: 0.151 local terms energy: -53.267491 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: 3.831 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -265.816838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.816838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.816838 (E_RNA) where: Base-Base interactions energy: -176.216 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.009 local terms energy: -89.591985 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -26.882 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -253.337639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.337639 (E_RNA) where: Base-Base interactions energy: -161.824 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.002 local terms energy: -91.511853 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -246.052232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.052232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.052232 (E_RNA) where: Base-Base interactions energy: -152.743 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.074 local terms energy: -93.235319 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -15.285 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -237.014477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.014477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.014477 (E_RNA) where: Base-Base interactions energy: -152.080 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.001 local terms energy: -84.932642 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -100.151717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.151717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.151717 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -40.343 Base-Backbone interact. energy: -0.096 local terms energy: -59.712894 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -102.843772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.843772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.843772 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -28.553 Base-Backbone interact. energy: -0.460 local terms energy: -58.225356 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -125.247795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.247795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.247795 (E_RNA) where: Base-Base interactions energy: -57.025 where: short stacking energy: -36.174 Base-Backbone interact. energy: -0.698 local terms energy: -67.524222 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -3.883 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -93.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.431255 (E_RNA) where: Base-Base interactions energy: -38.661 where: short stacking energy: -33.401 Base-Backbone interact. energy: -0.652 local terms energy: -54.117565 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -89.512648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.512648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.512648 (E_RNA) where: Base-Base interactions energy: -41.872 where: short stacking energy: -32.711 Base-Backbone interact. energy: -0.352 local terms energy: -47.288353 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -1.708 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -89.472123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.472123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.472123 (E_RNA) where: Base-Base interactions energy: -32.723 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.138 local terms energy: -56.610956 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -261.952979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.952979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.952979 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -72.208 Base-Backbone interact. energy: -0.107 local terms energy: -89.917397 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -27.230 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -247.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.939186 (E_RNA) where: Base-Base interactions energy: -164.722 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.108 local terms energy: -83.109207 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -245.440569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.440569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.440569 (E_RNA) where: Base-Base interactions energy: -157.735 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.095 local terms energy: -87.610666 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -238.588791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.588791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.588791 (E_RNA) where: Base-Base interactions energy: -152.711 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.158 local terms energy: -85.720280 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.189 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -117.978950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.978950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.978950 (E_RNA) where: Base-Base interactions energy: -46.752 where: short stacking energy: -38.872 Base-Backbone interact. energy: -0.109 local terms energy: -71.117771 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -10.034 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -109.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331153 (E_RNA) where: Base-Base interactions energy: -53.294 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.002 local terms energy: -56.034932 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -9.126 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -102.720759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.720759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.720759 (E_RNA) where: Base-Base interactions energy: -39.298 where: short stacking energy: -17.124 Base-Backbone interact. energy: -0.105 local terms energy: -63.318081 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -93.908443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.908443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.908443 (E_RNA) where: Base-Base interactions energy: -39.406 where: short stacking energy: -28.069 Base-Backbone interact. energy: -1.302 local terms energy: -53.200710 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -94.520184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.520184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.520184 (E_RNA) where: Base-Base interactions energy: -47.471 where: short stacking energy: -22.380 Base-Backbone interact. energy: -0.264 local terms energy: -46.785544 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 3.654 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -75.640911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.640911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.640911 (E_RNA) where: Base-Base interactions energy: -21.296 where: short stacking energy: -16.178 Base-Backbone interact. energy: -1.719 local terms energy: -52.625557 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -256.565298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.565298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.565298 (E_RNA) where: Base-Base interactions energy: -174.635 where: short stacking energy: -70.095 Base-Backbone interact. energy: -0.273 local terms energy: -81.657410 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -257.225877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.225877 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -77.641 Base-Backbone interact. energy: -0.004 local terms energy: -87.673468 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -7.231 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -255.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.366706 (E_RNA) where: Base-Base interactions energy: -162.464 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.003 local terms energy: -92.899685 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.726 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: 269 Temperature: 1.050000 Total energy: -235.081040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.081040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.081040 (E_RNA) where: Base-Base interactions energy: -151.805 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.024 local terms energy: -83.251852 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -125.435632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.435632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.435632 (E_RNA) where: Base-Base interactions energy: -58.562 where: short stacking energy: -44.757 Base-Backbone interact. energy: -0.428 local terms energy: -66.446411 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -106.745982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.745982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.745982 (E_RNA) where: Base-Base interactions energy: -53.661 where: short stacking energy: -36.308 Base-Backbone interact. energy: -0.165 local terms energy: -52.920422 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: 1.713 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -109.120049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.120049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.120049 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -21.562 Base-Backbone interact. energy: -0.809 local terms energy: -54.018011 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: 6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -104.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.353481 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -17.725 Base-Backbone interact. energy: -0.127 local terms energy: -59.177758 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -90.785021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.785021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.785021 (E_RNA) where: Base-Base interactions energy: -40.543 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.213 local terms energy: -50.028599 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: 0.320 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -89.638790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.638790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.638790 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.065 local terms energy: -54.335791 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -271.594096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.594096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594096 (E_RNA) where: Base-Base interactions energy: -178.314 where: short stacking energy: -84.062 Base-Backbone interact. energy: -0.001 local terms energy: -93.279049 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -251.632311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.632311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.632311 (E_RNA) where: Base-Base interactions energy: -164.252 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.036 local terms energy: -87.345025 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -237.738038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.738038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.738038 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -70.174 Base-Backbone interact. energy: -0.040 local terms energy: -71.451246 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -244.147491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.147491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.147491 (E_RNA) where: Base-Base interactions energy: -163.478 where: short stacking energy: -74.676 Base-Backbone interact. energy: -0.001 local terms energy: -80.668483 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -107.359734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.359734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.359734 (E_RNA) where: Base-Base interactions energy: -45.088 where: short stacking energy: -34.983 Base-Backbone interact. energy: 0.181 local terms energy: -62.452258 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -2.708 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -108.457999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.457999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.457999 (E_RNA) where: Base-Base interactions energy: -41.269 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.269 local terms energy: -66.919547 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -105.807041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.807041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.807041 (E_RNA) where: Base-Base interactions energy: -47.429 where: short stacking energy: -33.370 Base-Backbone interact. energy: -1.256 local terms energy: -57.122739 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -5.415 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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -92.127458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.127458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.127458 (E_RNA) where: Base-Base interactions energy: -37.132 where: short stacking energy: -25.892 Base-Backbone interact. energy: -1.034 local terms energy: -53.961272 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: 0.612 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -83.069401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.069401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.069401 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.598 local terms energy: -47.889895 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -77.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.903554 (E_RNA) where: Base-Base interactions energy: -24.753 where: short stacking energy: -21.932 Base-Backbone interact. energy: 1.679 local terms energy: -54.828770 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -0.900 tors. eta vs tors. theta energy: 1.863 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -271.901862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901862 (E_RNA) where: Base-Base interactions energy: -178.062 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.003 local terms energy: -93.837059 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -251.564718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.564718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.564718 (E_RNA) where: Base-Base interactions energy: -163.368 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.002 local terms energy: -88.194008 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -221.925268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.925268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.925268 (E_RNA) where: Base-Base interactions energy: -142.602 where: short stacking energy: -63.367 Base-Backbone interact. energy: -0.295 local terms energy: -79.027779 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -250.822097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.822097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.822097 (E_RNA) where: Base-Base interactions energy: -157.501 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.020 local terms energy: -93.301456 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -8.926 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -107.925500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.925500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.925500 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.503 local terms energy: -62.009939 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -115.838935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.838935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.838935 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -44.534 Base-Backbone interact. energy: -0.191 local terms energy: -68.056796 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -6.341 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -99.336048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.336048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.336048 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -25.408 Base-Backbone interact. energy: 1.418 local terms energy: -60.155530 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -104.270492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.270492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.270492 (E_RNA) where: Base-Base interactions energy: -30.288 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.126 local terms energy: -73.856990 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -91.156375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.156375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.156375 (E_RNA) where: Base-Base interactions energy: -30.944 where: short stacking energy: -20.931 Base-Backbone interact. energy: -0.176 local terms energy: -60.036236 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -80.722414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.722414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.722414 (E_RNA) where: Base-Base interactions energy: -31.676 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.287 local terms energy: -48.759463 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -265.035985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.035985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.035985 (E_RNA) where: Base-Base interactions energy: -165.547 where: short stacking energy: -82.934 Base-Backbone interact. energy: -0.006 local terms energy: -99.483500 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -14.968 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -255.490304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.490304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.490304 (E_RNA) where: Base-Base interactions energy: -169.220 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.042 local terms energy: -86.228857 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -24.475 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: 272 Temperature: 1.000000 Total energy: -247.975305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.975305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.975305 (E_RNA) where: Base-Base interactions energy: -159.577 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.001 local terms energy: -88.396768 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -216.834018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.834018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834018 (E_RNA) where: Base-Base interactions energy: -137.414 where: short stacking energy: -65.353 Base-Backbone interact. energy: -0.315 local terms energy: -79.105388 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.934 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -149.097228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.097228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.097228 (E_RNA) where: Base-Base interactions energy: -83.361 where: short stacking energy: -39.426 Base-Backbone interact. energy: -0.230 local terms energy: -65.506717 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -129.684690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.684690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.684690 (E_RNA) where: Base-Base interactions energy: -62.254 where: short stacking energy: -21.672 Base-Backbone interact. energy: -0.324 local terms energy: -67.107387 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -13.903 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -98.409250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.409250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.409250 (E_RNA) where: Base-Base interactions energy: -42.451 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.243 local terms energy: -55.715317 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -94.639257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.639257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.639257 (E_RNA) where: Base-Base interactions energy: -36.455 where: short stacking energy: -29.912 Base-Backbone interact. energy: -0.068 local terms energy: -58.116223 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -87.651041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.651041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.651041 (E_RNA) where: Base-Base interactions energy: -34.900 where: short stacking energy: -18.015 Base-Backbone interact. energy: -0.205 local terms energy: -52.545987 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -85.519829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.519829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.519829 (E_RNA) where: Base-Base interactions energy: -29.531 where: short stacking energy: -25.615 Base-Backbone interact. energy: 0.707 local terms energy: -56.695755 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -259.595744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.595744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.595744 (E_RNA) where: Base-Base interactions energy: -171.103 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.004 local terms energy: -88.489337 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -246.110380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.110380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.110380 (E_RNA) where: Base-Base interactions energy: -154.273 where: short stacking energy: -67.821 Base-Backbone interact. energy: 0.118 local terms energy: -91.955765 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -22.639 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: 273 Temperature: 1.000000 Total energy: -243.617693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.617693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.617693 (E_RNA) where: Base-Base interactions energy: -156.663 where: short stacking energy: -75.461 Base-Backbone interact. energy: -0.160 local terms energy: -86.793990 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -243.955683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.955683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.955683 (E_RNA) where: Base-Base interactions energy: -165.729 where: short stacking energy: -76.016 Base-Backbone interact. energy: -0.010 local terms energy: -78.216883 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -9.828 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -7.699 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -149.131037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.131037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.131037 (E_RNA) where: Base-Base interactions energy: -77.399 where: short stacking energy: -52.126 Base-Backbone interact. energy: -0.110 local terms energy: -71.621479 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -8.363 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -104.199276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.199276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.199276 (E_RNA) where: Base-Base interactions energy: -39.350 where: short stacking energy: -24.274 Base-Backbone interact. energy: -0.411 local terms energy: -64.437857 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -89.970627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.970627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.970627 (E_RNA) where: Base-Base interactions energy: -31.720 where: short stacking energy: -21.577 Base-Backbone interact. energy: -0.093 local terms energy: -58.157476 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -1.255 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -113.469459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.469459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.469459 (E_RNA) where: Base-Base interactions energy: -40.666 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.196 local terms energy: -72.607002 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -95.506280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.506280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.506280 (E_RNA) where: Base-Base interactions energy: -37.566 where: short stacking energy: -30.378 Base-Backbone interact. energy: 0.927 local terms energy: -58.867518 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -4.469 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -99.355939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.355939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.355939 (E_RNA) where: Base-Base interactions energy: -41.090 where: short stacking energy: -41.090 Base-Backbone interact. energy: -0.012 local terms energy: -58.253831 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -9.686 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -260.843168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.843168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.843168 (E_RNA) where: Base-Base interactions energy: -166.888 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.000 local terms energy: -93.955061 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.223 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -246.436597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.436597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.436597 (E_RNA) where: Base-Base interactions energy: -159.395 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.026 local terms energy: -87.015622 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -241.135194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.135194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.135194 (E_RNA) where: Base-Base interactions energy: -150.628 where: short stacking energy: -72.957 Base-Backbone interact. energy: -0.012 local terms energy: -90.495133 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -234.347881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.347881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.347881 (E_RNA) where: Base-Base interactions energy: -153.769 where: short stacking energy: -74.496 Base-Backbone interact. energy: 0.004 local terms energy: -80.582892 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -117.947229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947229 (E_RNA) where: Base-Base interactions energy: -46.522 where: short stacking energy: -36.740 Base-Backbone interact. energy: 0.122 local terms energy: -71.547785 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -102.757884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.757884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.757884 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -36.533 Base-Backbone interact. energy: -0.138 local terms energy: -60.928263 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -106.929970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.929970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.929970 (E_RNA) where: Base-Base interactions energy: -39.819 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.473 local terms energy: -66.638194 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -100.931235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.931235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.931235 (E_RNA) where: Base-Base interactions energy: -41.678 where: short stacking energy: -26.893 Base-Backbone interact. energy: -0.082 local terms energy: -59.170710 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -77.465773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.465773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.465773 (E_RNA) where: Base-Base interactions energy: -24.743 where: short stacking energy: -23.278 Base-Backbone interact. energy: -1.463 local terms energy: -51.260016 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -86.210744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.210744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.210744 (E_RNA) where: Base-Base interactions energy: -34.175 where: short stacking energy: -31.734 Base-Backbone interact. energy: 1.240 local terms energy: -53.275760 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -264.796080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.796080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.796080 (E_RNA) where: Base-Base interactions energy: -168.336 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.003 local terms energy: -96.456599 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -245.174713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.174713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.174713 (E_RNA) where: Base-Base interactions energy: -158.515 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.140 local terms energy: -86.519543 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -251.060667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.060667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.060667 (E_RNA) where: Base-Base interactions energy: -172.284 where: short stacking energy: -77.249 Base-Backbone interact. energy: -0.026 local terms energy: -78.751161 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -240.224491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.224491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.224491 (E_RNA) where: Base-Base interactions energy: -161.657 where: short stacking energy: -63.740 Base-Backbone interact. energy: 1.588 local terms energy: -80.154754 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.386 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -125.947029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.947029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.947029 (E_RNA) where: Base-Base interactions energy: -57.490 where: short stacking energy: -29.502 Base-Backbone interact. energy: -0.145 local terms energy: -68.312442 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -102.798249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.798249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798249 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -31.953 Base-Backbone interact. energy: -0.271 local terms energy: -59.453699 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -140.421981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.421981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.421981 (E_RNA) where: Base-Base interactions energy: -83.367 where: short stacking energy: -46.617 Base-Backbone interact. energy: 0.788 local terms energy: -57.842962 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -86.469812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.469812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469812 (E_RNA) where: Base-Base interactions energy: -28.472 where: short stacking energy: -19.393 Base-Backbone interact. energy: -0.871 local terms energy: -57.127257 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -88.569203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.569203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.569203 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -22.069 Base-Backbone interact. energy: 0.215 local terms energy: -46.475346 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: 5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -79.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.225372 (E_RNA) where: Base-Base interactions energy: -28.336 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.161 local terms energy: -50.728376 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 4.570 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -259.794784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.794784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.794784 (E_RNA) where: Base-Base interactions energy: -175.271 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.002 local terms energy: -84.522615 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -23.293 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -260.889369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.889369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.889369 (E_RNA) where: Base-Base interactions energy: -176.783 where: short stacking energy: -83.487 Base-Backbone interact. energy: -0.037 local terms energy: -84.069510 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -249.193234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.193234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.193234 (E_RNA) where: Base-Base interactions energy: -167.452 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.028 local terms energy: -81.713334 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -243.570458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.570458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.570458 (E_RNA) where: Base-Base interactions energy: -154.620 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.010 local terms energy: -88.940489 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -115.439729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439729 (E_RNA) where: Base-Base interactions energy: -53.569 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.164 local terms energy: -61.706078 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -113.831275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.831275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.831275 (E_RNA) where: Base-Base interactions energy: -57.755 where: short stacking energy: -33.629 Base-Backbone interact. energy: 1.445 local terms energy: -57.521179 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -140.555919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.555919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.555919 (E_RNA) where: Base-Base interactions energy: -79.275 where: short stacking energy: -48.053 Base-Backbone interact. energy: -0.202 local terms energy: -61.079429 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -92.731422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.731422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.731422 (E_RNA) where: Base-Base interactions energy: -39.931 where: short stacking energy: -34.872 Base-Backbone interact. energy: -0.256 local terms energy: -52.543670 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -90.680180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.680180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.680180 (E_RNA) where: Base-Base interactions energy: -35.296 where: short stacking energy: -34.873 Base-Backbone interact. energy: 1.098 local terms energy: -56.482644 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -89.007812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.007812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.007812 (E_RNA) where: Base-Base interactions energy: -42.757 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.194 local terms energy: -46.057414 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -2.469 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -264.784160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.784160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.784160 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.003 local terms energy: -101.411855 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -13.367 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -244.064923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.064923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.064923 (E_RNA) where: Base-Base interactions energy: -159.517 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.031 local terms energy: -84.516083 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -245.235418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.235418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.235418 (E_RNA) where: Base-Base interactions energy: -161.013 where: short stacking energy: -73.213 Base-Backbone interact. energy: -0.030 local terms energy: -84.192196 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -234.003786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.003786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.003786 (E_RNA) where: Base-Base interactions energy: -152.871 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.008 local terms energy: -81.124178 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -105.834787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.834787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.834787 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.257 local terms energy: -64.346889 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -148.610080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.610080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.610080 (E_RNA) where: Base-Base interactions energy: -78.187 where: short stacking energy: -44.770 Base-Backbone interact. energy: 0.951 local terms energy: -71.373631 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -12.843 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: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -103.262697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.262697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262697 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -31.224 Base-Backbone interact. energy: -0.142 local terms energy: -57.943612 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -85.643962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.643962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.643962 (E_RNA) where: Base-Base interactions energy: -26.931 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.249 local terms energy: -58.464727 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -87.224427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.224427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.224427 (E_RNA) where: Base-Base interactions energy: -33.108 where: short stacking energy: -33.108 Base-Backbone interact. energy: -0.142 local terms energy: -53.974012 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -5.687 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: 277 Temperature: 1.350000 Total energy: -82.196272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.196272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.196272 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.052 local terms energy: -44.782609 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -267.052940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.052940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.052940 (E_RNA) where: Base-Base interactions energy: -172.902 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.028 local terms energy: -94.122835 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -242.932570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.932570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.932570 (E_RNA) where: Base-Base interactions energy: -156.185 where: short stacking energy: -73.379 Base-Backbone interact. energy: -0.049 local terms energy: -86.699370 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -248.635168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.635168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.635168 (E_RNA) where: Base-Base interactions energy: -172.456 where: short stacking energy: -76.740 Base-Backbone interact. energy: 2.533 local terms energy: -78.712442 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -239.218048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.218048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.218048 (E_RNA) where: Base-Base interactions energy: -154.397 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.091 local terms energy: -84.730194 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -146.491696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.491696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.491696 (E_RNA) where: Base-Base interactions energy: -83.905 where: short stacking energy: -37.768 Base-Backbone interact. energy: -0.204 local terms energy: -62.382408 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -109.703668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.703668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.703668 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.135 local terms energy: -66.006899 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -103.658058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658058 (E_RNA) where: Base-Base interactions energy: -40.026 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.124 local terms energy: -63.508154 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -109.172946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.172946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.172946 (E_RNA) where: Base-Base interactions energy: -51.310 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.092 local terms energy: -57.770946 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -1.282 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -85.210448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.210448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.210448 (E_RNA) where: Base-Base interactions energy: -30.354 where: short stacking energy: -30.354 Base-Backbone interact. energy: -0.153 local terms energy: -54.702842 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -87.614724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.614724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.614724 (E_RNA) where: Base-Base interactions energy: -31.827 where: short stacking energy: -25.641 Base-Backbone interact. energy: -0.155 local terms energy: -55.633396 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -258.944560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.944560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.944560 (E_RNA) where: Base-Base interactions energy: -176.275 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.064 local terms energy: -82.605174 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -24.098 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -247.331881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.331881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.331881 (E_RNA) where: Base-Base interactions energy: -157.897 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.026 local terms energy: -89.408626 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -247.009699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.009699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.009699 (E_RNA) where: Base-Base interactions energy: -160.831 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.013 local terms energy: -86.165328 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -24.651 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -233.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.241689 (E_RNA) where: Base-Base interactions energy: -151.060 where: short stacking energy: -63.237 Base-Backbone interact. energy: 1.660 local terms energy: -83.841388 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.796 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -142.601813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.601813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.601813 (E_RNA) where: Base-Base interactions energy: -86.190 where: short stacking energy: -46.393 Base-Backbone interact. energy: -0.231 local terms energy: -56.180069 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -6.548 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -112.142588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.142588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.142588 (E_RNA) where: Base-Base interactions energy: -44.513 where: short stacking energy: -39.733 Base-Backbone interact. energy: -1.119 local terms energy: -66.511144 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -87.190026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.190026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.190026 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -26.037 Base-Backbone interact. energy: -0.158 local terms energy: -55.030122 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -100.252842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.252842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.252842 (E_RNA) where: Base-Base interactions energy: -34.496 where: short stacking energy: -26.763 Base-Backbone interact. energy: -0.440 local terms energy: -65.317431 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -97.610556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.610556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.610556 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -36.715 Base-Backbone interact. energy: -0.342 local terms energy: -46.092295 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -84.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.220158 (E_RNA) where: Base-Base interactions energy: -24.947 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.197 local terms energy: -59.075980 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -10.319 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -253.861622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.861622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.861622 (E_RNA) where: Base-Base interactions energy: -160.569 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.190 local terms energy: -93.102917 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -14.361 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -259.095849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.095849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.095849 (E_RNA) where: Base-Base interactions energy: -163.636 where: short stacking energy: -73.440 Base-Backbone interact. energy: -0.054 local terms energy: -95.405551 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -240.992645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.992645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.992645 (E_RNA) where: Base-Base interactions energy: -157.784 where: short stacking energy: -72.087 Base-Backbone interact. energy: 1.637 local terms energy: -84.845712 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -12.941 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -230.896155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.896155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.896155 (E_RNA) where: Base-Base interactions energy: -151.012 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.029 local terms energy: -79.855007 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -116.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.178157 (E_RNA) where: Base-Base interactions energy: -55.356 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.487 local terms energy: -60.335733 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -121.617849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.617849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.617849 (E_RNA) where: Base-Base interactions energy: -58.732 where: short stacking energy: -32.413 Base-Backbone interact. energy: 0.699 local terms energy: -63.585035 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -1.963 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -88.034279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.034279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.034279 (E_RNA) where: Base-Base interactions energy: -27.592 where: short stacking energy: -19.918 Base-Backbone interact. energy: -1.622 local terms energy: -58.820610 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -86.723382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.723382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.723382 (E_RNA) where: Base-Base interactions energy: -26.681 where: short stacking energy: -17.326 Base-Backbone interact. energy: -0.121 local terms energy: -59.921407 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -85.997389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.997389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.997389 (E_RNA) where: Base-Base interactions energy: -29.029 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.419 local terms energy: -56.549074 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -4.797 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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -92.518261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.518261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.518261 (E_RNA) where: Base-Base interactions energy: -38.733 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.214 local terms energy: -53.571049 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -3.900 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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -254.101269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.101269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.101269 (E_RNA) where: Base-Base interactions energy: -170.456 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.057 local terms energy: -83.588425 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -262.384851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.384851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.384851 (E_RNA) where: Base-Base interactions energy: -164.706 where: short stacking energy: -78.496 Base-Backbone interact. energy: 0.579 local terms energy: -98.257220 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -241.110657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.110657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.110657 (E_RNA) where: Base-Base interactions energy: -158.870 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.006 local terms energy: -82.234394 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -21.484 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -222.646136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.646136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.646136 (E_RNA) where: Base-Base interactions energy: -138.969 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.015 local terms energy: -83.662129 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -137.221255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.221255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.221255 (E_RNA) where: Base-Base interactions energy: -64.676 where: short stacking energy: -51.572 Base-Backbone interact. energy: -0.113 local terms energy: -72.432502 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -10.028 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -164.227424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.227424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.227424 (E_RNA) where: Base-Base interactions energy: -94.757 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.092 local terms energy: -69.379147 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -11.849 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -98.223084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.223084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.223084 (E_RNA) where: Base-Base interactions energy: -39.303 where: short stacking energy: -34.454 Base-Backbone interact. energy: -0.086 local terms energy: -58.833964 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -96.812387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.812387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.812387 (E_RNA) where: Base-Base interactions energy: -32.213 where: short stacking energy: -24.460 Base-Backbone interact. energy: -0.172 local terms energy: -64.427522 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -92.344178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.344178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.344178 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.185 local terms energy: -50.174063 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -85.864219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.864219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.864219 (E_RNA) where: Base-Base interactions energy: -21.643 where: short stacking energy: -18.762 Base-Backbone interact. energy: -0.400 local terms energy: -63.821407 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -261.050796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.050796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.050796 (E_RNA) where: Base-Base interactions energy: -171.031 where: short stacking energy: -78.263 Base-Backbone interact. energy: 0.606 local terms energy: -90.626588 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -245.988569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.988569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.988569 (E_RNA) where: Base-Base interactions energy: -169.970 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.304 local terms energy: -75.713914 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -245.020981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.020981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.020981 (E_RNA) where: Base-Base interactions energy: -158.184 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.003 local terms energy: -86.833850 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.712 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -246.427624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.427624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.427624 (E_RNA) where: Base-Base interactions energy: -165.714 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.009 local terms energy: -80.704894 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -24.594 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -150.093148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.093148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.093148 (E_RNA) where: Base-Base interactions energy: -84.661 where: short stacking energy: -43.572 Base-Backbone interact. energy: 3.971 local terms energy: -69.403239 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -113.548024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.548024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.548024 (E_RNA) where: Base-Base interactions energy: -40.621 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.044 local terms energy: -72.882622 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -96.755122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.755122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.755122 (E_RNA) where: Base-Base interactions energy: -38.440 where: short stacking energy: -36.356 Base-Backbone interact. energy: 0.534 local terms energy: -58.848749 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -5.577 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -95.673392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.673392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.673392 (E_RNA) where: Base-Base interactions energy: -32.355 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.042 local terms energy: -63.275841 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -84.109216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.109216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.109216 (E_RNA) where: Base-Base interactions energy: -36.870 where: short stacking energy: -24.597 Base-Backbone interact. energy: -0.205 local terms energy: -47.034681 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: 3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -84.968179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.968179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.968179 (E_RNA) where: Base-Base interactions energy: -20.551 where: short stacking energy: -19.506 Base-Backbone interact. energy: -1.472 local terms energy: -62.946037 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: 0.773 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -261.856783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.856783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.856783 (E_RNA) where: Base-Base interactions energy: -172.006 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.026 local terms energy: -89.825155 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -244.136681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.136681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.136681 (E_RNA) where: Base-Base interactions energy: -160.568 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.103 local terms energy: -83.466175 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -6.833 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -245.883982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.883982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.883982 (E_RNA) where: Base-Base interactions energy: -158.828 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.136 local terms energy: -86.919551 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -22.542 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -235.250302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.250302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.250302 (E_RNA) where: Base-Base interactions energy: -149.206 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.056 local terms energy: -85.988592 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -143.118992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.118992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.118992 (E_RNA) where: Base-Base interactions energy: -67.899 where: short stacking energy: -34.413 Base-Backbone interact. energy: -1.019 local terms energy: -74.200857 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -3.322 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -103.278352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.278352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278352 (E_RNA) where: Base-Base interactions energy: -36.412 where: short stacking energy: -27.887 Base-Backbone interact. energy: -0.502 local terms energy: -66.364165 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -1.382 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -95.722688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.722688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.722688 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.192 local terms energy: -55.643349 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -86.149097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.149097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.149097 (E_RNA) where: Base-Base interactions energy: -28.419 where: short stacking energy: -18.663 Base-Backbone interact. energy: 1.713 local terms energy: -59.443228 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -96.617210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.617210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.617210 (E_RNA) where: Base-Base interactions energy: -29.462 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.053 local terms energy: -67.101782 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -9.425 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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -88.017343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.017343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.017343 (E_RNA) where: Base-Base interactions energy: -42.351 where: short stacking energy: -27.829 Base-Backbone interact. energy: 0.208 local terms energy: -45.873496 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: 0.416 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -258.257959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.257959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.257959 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.010 local terms energy: -90.644844 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -249.183635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.183635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.183635 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.067 local terms energy: -94.047616 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -244.554657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.554657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.554657 (E_RNA) where: Base-Base interactions energy: -158.498 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.011 local terms energy: -86.045443 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -222.279916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.279916 (E_RNA) where: Base-Base interactions energy: -145.195 where: short stacking energy: -61.012 Base-Backbone interact. energy: 0.219 local terms energy: -77.303045 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -151.984531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.984531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.984531 (E_RNA) where: Base-Base interactions energy: -90.364 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.312 local terms energy: -61.309158 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -10.614 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: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -104.206493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.206493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.206493 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.260 local terms energy: -52.230268 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: 1.266 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -98.848046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.848046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.848046 (E_RNA) where: Base-Base interactions energy: -43.010 where: short stacking energy: -24.153 Base-Backbone interact. energy: -0.286 local terms energy: -55.551902 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -100.900847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.900847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.900847 (E_RNA) where: Base-Base interactions energy: -41.322 where: short stacking energy: -35.171 Base-Backbone interact. energy: 2.727 local terms energy: -62.305490 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -10.728 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -85.011329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.011329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.011329 (E_RNA) where: Base-Base interactions energy: -35.584 where: short stacking energy: -25.662 Base-Backbone interact. energy: -0.314 local terms energy: -49.113092 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -78.815849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.815849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.815849 (E_RNA) where: Base-Base interactions energy: -22.889 where: short stacking energy: -22.889 Base-Backbone interact. energy: -0.111 local terms energy: -55.815975 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -254.840414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.840414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.840414 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.006 local terms energy: -92.454654 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -13.439 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: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -254.797614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.797614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.797614 (E_RNA) where: Base-Base interactions energy: -168.796 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.013 local terms energy: -85.989447 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -245.812657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.812657 (E_RNA) where: Base-Base interactions energy: -159.040 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.001 local terms energy: -86.772035 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -221.827051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.827051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.827051 (E_RNA) where: Base-Base interactions energy: -143.626 where: short stacking energy: -56.590 Base-Backbone interact. energy: -0.259 local terms energy: -77.942251 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -141.344309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.344309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.344309 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -45.090 Base-Backbone interact. energy: -0.129 local terms energy: -71.347250 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -6.024 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -100.630027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.630027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.630027 (E_RNA) where: Base-Base interactions energy: -38.547 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.027 local terms energy: -62.056704 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -101.936232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.936232 (E_RNA) where: Base-Base interactions energy: -42.064 where: short stacking energy: -36.895 Base-Backbone interact. energy: -0.173 local terms energy: -59.699112 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -91.212873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.212873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.212873 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.140 local terms energy: -58.926549 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -6.294 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -87.791436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791436 (E_RNA) where: Base-Base interactions energy: -22.048 where: short stacking energy: -21.965 Base-Backbone interact. energy: -0.077 local terms energy: -65.666938 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -83.041342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.041342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.041342 (E_RNA) where: Base-Base interactions energy: -22.252 where: short stacking energy: -22.184 Base-Backbone interact. energy: 0.740 local terms energy: -61.529497 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.551 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -253.133370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.133370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.133370 (E_RNA) where: Base-Base interactions energy: -165.071 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.048 local terms energy: -88.014480 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -252.679078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.679078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.679078 (E_RNA) where: Base-Base interactions energy: -164.531 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.002 local terms energy: -88.145372 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -232.964796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.964796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.964796 (E_RNA) where: Base-Base interactions energy: -149.611 where: short stacking energy: -72.561 Base-Backbone interact. energy: -0.039 local terms energy: -83.314316 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -242.073378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.073378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.073378 (E_RNA) where: Base-Base interactions energy: -152.994 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.017 local terms energy: -89.062654 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -139.667251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.667251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.667251 (E_RNA) where: Base-Base interactions energy: -76.194 where: short stacking energy: -40.060 Base-Backbone interact. energy: -0.011 local terms energy: -63.462694 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -127.273010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.273010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.273010 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.462 local terms energy: -66.463268 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -110.992780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.992780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.992780 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -39.342 Base-Backbone interact. energy: -0.215 local terms energy: -66.635259 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -87.986570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.986570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.986570 (E_RNA) where: Base-Base interactions energy: -24.880 where: short stacking energy: -24.880 Base-Backbone interact. energy: -0.112 local terms energy: -62.994499 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -79.748413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.748413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.748413 (E_RNA) where: Base-Base interactions energy: -29.345 where: short stacking energy: -16.759 Base-Backbone interact. energy: -0.757 local terms energy: -49.646680 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: 5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -88.304622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.304622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.304622 (E_RNA) where: Base-Base interactions energy: -29.212 where: short stacking energy: -21.521 Base-Backbone interact. energy: -0.812 local terms energy: -58.281327 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -8.562 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -259.325087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.325087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.325087 (E_RNA) where: Base-Base interactions energy: -164.939 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.084 local terms energy: -94.301875 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -247.077626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.077626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.077626 (E_RNA) where: Base-Base interactions energy: -158.620 where: short stacking energy: -69.083 Base-Backbone interact. energy: -0.018 local terms energy: -88.439241 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -241.501374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501374 (E_RNA) where: Base-Base interactions energy: -153.422 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.021 local terms energy: -88.058118 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -12.828 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -237.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.955442 (E_RNA) where: Base-Base interactions energy: -163.615 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.014 local terms energy: -74.326504 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -141.675495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.675495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.675495 (E_RNA) where: Base-Base interactions energy: -76.545 where: short stacking energy: -37.370 Base-Backbone interact. energy: -1.377 local terms energy: -63.753246 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -10.743 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -102.373331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.373331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373331 (E_RNA) where: Base-Base interactions energy: -32.887 where: short stacking energy: -32.887 Base-Backbone interact. energy: -0.195 local terms energy: -69.291136 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -5.831 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: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -98.656187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.656187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.656187 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.569 local terms energy: -53.101201 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -9.456 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -10.047 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -89.011250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.011250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.011250 (E_RNA) where: Base-Base interactions energy: -22.866 where: short stacking energy: -21.199 Base-Backbone interact. energy: -0.101 local terms energy: -66.043858 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -4.577 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -87.359292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.359292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.359292 (E_RNA) where: Base-Base interactions energy: -32.707 where: short stacking energy: -23.045 Base-Backbone interact. energy: -0.331 local terms energy: -54.321492 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -3.975 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: 287 Temperature: 1.350000 Total energy: -90.652384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.652384 (E_RNA) where: Base-Base interactions energy: -35.512 where: short stacking energy: -23.106 Base-Backbone interact. energy: -0.333 local terms energy: -54.806467 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -8.490 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -255.192713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.192713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.192713 (E_RNA) where: Base-Base interactions energy: -172.958 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.010 local terms energy: -82.223889 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -249.476163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.476163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.476163 (E_RNA) where: Base-Base interactions energy: -176.101 where: short stacking energy: -79.028 Base-Backbone interact. energy: -0.015 local terms energy: -73.359759 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -24.374 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -228.222421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.222421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.222421 (E_RNA) where: Base-Base interactions energy: -147.783 where: short stacking energy: -70.069 Base-Backbone interact. energy: -0.017 local terms energy: -80.422480 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -22.503 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -234.641571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.641571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.641571 (E_RNA) where: Base-Base interactions energy: -148.053 where: short stacking energy: -68.136 Base-Backbone interact. energy: 0.320 local terms energy: -86.909261 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -132.059537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.059537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.059537 (E_RNA) where: Base-Base interactions energy: -65.573 where: short stacking energy: -47.886 Base-Backbone interact. energy: -0.879 local terms energy: -65.607355 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -159.326767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.326767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.326767 (E_RNA) where: Base-Base interactions energy: -86.124 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.086 local terms energy: -73.116720 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -97.547571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.547571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.547571 (E_RNA) where: Base-Base interactions energy: -46.355 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.148 local terms energy: -51.045147 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -3.435 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -92.634526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.634526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634526 (E_RNA) where: Base-Base interactions energy: -31.943 where: short stacking energy: -27.004 Base-Backbone interact. energy: 0.517 local terms energy: -61.207995 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -2.978 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -82.529906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529906 (E_RNA) where: Base-Base interactions energy: -23.836 where: short stacking energy: -13.689 Base-Backbone interact. energy: -0.247 local terms energy: -58.447445 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: 3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -84.337968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.337968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.337968 (E_RNA) where: Base-Base interactions energy: -37.336 where: short stacking energy: -32.702 Base-Backbone interact. energy: -0.357 local terms energy: -46.645481 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -252.413986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.413986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.413986 (E_RNA) where: Base-Base interactions energy: -161.228 where: short stacking energy: -72.909 Base-Backbone interact. energy: -0.023 local terms energy: -91.162296 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -252.529601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.529601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.529601 (E_RNA) where: Base-Base interactions energy: -164.849 where: short stacking energy: -72.816 Base-Backbone interact. energy: -0.120 local terms energy: -87.560510 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -240.484067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.484067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.484067 (E_RNA) where: Base-Base interactions energy: -155.096 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.055 local terms energy: -85.333476 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -237.526334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.526334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.526334 (E_RNA) where: Base-Base interactions energy: -157.322 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.000 local terms energy: -80.204375 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -8.290 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -111.433741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.433741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.433741 (E_RNA) where: Base-Base interactions energy: -43.712 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.027 local terms energy: -67.694533 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -7.859 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: 289 Temperature: 1.150000 Total energy: -158.782405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.782405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.782405 (E_RNA) where: Base-Base interactions energy: -104.612 where: short stacking energy: -38.009 Base-Backbone interact. energy: -0.060 local terms energy: -54.109682 where: bonds (distance) C4'-P energy: -4.849 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -7.293 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -90.401409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.401409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.401409 (E_RNA) where: Base-Base interactions energy: -32.820 where: short stacking energy: -32.412 Base-Backbone interact. energy: -0.322 local terms energy: -57.259314 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -94.421289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.421289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.421289 (E_RNA) where: Base-Base interactions energy: -29.948 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.156 local terms energy: -64.317422 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -95.506575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.506575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.506575 (E_RNA) where: Base-Base interactions energy: -41.648 where: short stacking energy: -20.595 Base-Backbone interact. energy: -1.642 local terms energy: -52.216651 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.044 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -90.090346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.090346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.090346 (E_RNA) where: Base-Base interactions energy: -39.477 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.165 local terms energy: -50.448664 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -3.752 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -254.288866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.288866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.288866 (E_RNA) where: Base-Base interactions energy: -164.651 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.044 local terms energy: -89.594088 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -248.115317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.115317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.115317 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -76.866 Base-Backbone interact. energy: 0.807 local terms energy: -85.399743 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -245.765391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.765391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.765391 (E_RNA) where: Base-Base interactions energy: -157.605 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.211 local terms energy: -87.949588 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -9.487 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: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -236.527839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.527839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.527839 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.060 local terms energy: -76.016048 where: bonds (distance) C4'-P energy: -8.657 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -22.715 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -158.305588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.305588 (E_RNA) where: Base-Base interactions energy: -87.431 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.096 local terms energy: -70.778625 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -95.865495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.865495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.865495 (E_RNA) where: Base-Base interactions energy: -30.499 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.006 local terms energy: -65.360010 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -94.297033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.297033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.297033 (E_RNA) where: Base-Base interactions energy: -32.617 where: short stacking energy: -28.329 Base-Backbone interact. energy: -0.155 local terms energy: -61.525138 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -91.843399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.843399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.843399 (E_RNA) where: Base-Base interactions energy: -25.959 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.246 local terms energy: -65.637786 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -86.210620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.210620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.210620 (E_RNA) where: Base-Base interactions energy: -34.479 where: short stacking energy: -34.479 Base-Backbone interact. energy: -0.161 local terms energy: -51.570730 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -86.794439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.794439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.794439 (E_RNA) where: Base-Base interactions energy: -33.048 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.383 local terms energy: -53.363248 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -9.672 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -246.714197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.714197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714197 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -67.556 Base-Backbone interact. energy: -0.174 local terms energy: -91.701692 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.749 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -241.133400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.133400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.133400 (E_RNA) where: Base-Base interactions energy: -152.262 where: short stacking energy: -63.366 Base-Backbone interact. energy: -0.076 local terms energy: -88.796228 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -21.712 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -240.832954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.832954 (E_RNA) where: Base-Base interactions energy: -155.267 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.002 local terms energy: -85.563325 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -229.048916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.048916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.048916 (E_RNA) where: Base-Base interactions energy: -145.028 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.521 local terms energy: -83.499304 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -148.632798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.632798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.632798 (E_RNA) where: Base-Base interactions energy: -80.987 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.049 local terms energy: -67.596543 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -7.000 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: 291 Temperature: 1.150000 Total energy: -121.589620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.589620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.589620 (E_RNA) where: Base-Base interactions energy: -58.537 where: short stacking energy: -36.669 Base-Backbone interact. energy: 0.633 local terms energy: -63.686096 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -91.229425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.229425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.229425 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -26.852 Base-Backbone interact. energy: -0.246 local terms energy: -55.975355 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -97.449934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.449934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.449934 (E_RNA) where: Base-Base interactions energy: -32.118 where: short stacking energy: -27.377 Base-Backbone interact. energy: -0.312 local terms energy: -65.020374 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -3.718 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -88.457511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.457511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.457511 (E_RNA) where: Base-Base interactions energy: -25.400 where: short stacking energy: -23.017 Base-Backbone interact. energy: -1.251 local terms energy: -61.805531 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -0.941 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: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -84.602555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.602555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.602555 (E_RNA) where: Base-Base interactions energy: -22.211 where: short stacking energy: -19.986 Base-Backbone interact. energy: 0.708 local terms energy: -63.099477 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -0.451 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -254.326055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.326055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.326055 (E_RNA) where: Base-Base interactions energy: -163.673 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.533 local terms energy: -90.120245 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -233.703231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.703231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.703231 (E_RNA) where: Base-Base interactions energy: -149.471 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.702 local terms energy: -83.530162 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -18.892 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: 292 Temperature: 1.000000 Total energy: -249.630115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.630115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.630115 (E_RNA) where: Base-Base interactions energy: -161.824 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.005 local terms energy: -87.801629 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -23.571 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -236.307123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.307123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.307123 (E_RNA) where: Base-Base interactions energy: -150.679 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.191 local terms energy: -85.437121 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -18.732 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -137.025089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.025089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025089 (E_RNA) where: Base-Base interactions energy: -70.488 where: short stacking energy: -45.878 Base-Backbone interact. energy: -0.226 local terms energy: -66.310861 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -149.795645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.795645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.795645 (E_RNA) where: Base-Base interactions energy: -82.978 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.486 local terms energy: -66.331649 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -93.593981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.593981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.593981 (E_RNA) where: Base-Base interactions energy: -40.200 where: short stacking energy: -29.281 Base-Backbone interact. energy: 0.641 local terms energy: -54.034942 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -91.842336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.842336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.842336 (E_RNA) where: Base-Base interactions energy: -24.385 where: short stacking energy: -21.613 Base-Backbone interact. energy: -0.207 local terms energy: -67.249581 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -9.092 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -101.226472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.226472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.226472 (E_RNA) where: Base-Base interactions energy: -52.697 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.412 local terms energy: -48.118026 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -4.517 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -87.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.126403 (E_RNA) where: Base-Base interactions energy: -31.864 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.209 local terms energy: -55.053526 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -4.518 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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -263.185258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.185258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.185258 (E_RNA) where: Base-Base interactions energy: -169.379 where: short stacking energy: -81.689 Base-Backbone interact. energy: -0.007 local terms energy: -93.799093 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -25.757 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: 293 Temperature: 0.950000 Total energy: -254.299524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.299524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.299524 (E_RNA) where: Base-Base interactions energy: -164.390 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.005 local terms energy: -89.903964 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -239.843336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.843336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.843336 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.010 local terms energy: -83.535706 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -241.569762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.569762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.569762 (E_RNA) where: Base-Base interactions energy: -154.414 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.085 local terms energy: -87.071342 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -111.384758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.384758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.384758 (E_RNA) where: Base-Base interactions energy: -40.202 where: short stacking energy: -38.148 Base-Backbone interact. energy: -0.178 local terms energy: -71.005233 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -4.216 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -143.544462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.544462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.544462 (E_RNA) where: Base-Base interactions energy: -71.871 where: short stacking energy: -31.675 Base-Backbone interact. energy: -0.211 local terms energy: -71.462059 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -10.726 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -109.094366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.094366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.094366 (E_RNA) where: Base-Base interactions energy: -54.575 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.109 local terms energy: -54.410436 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -85.291638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.291638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.291638 (E_RNA) where: Base-Base interactions energy: -31.600 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.114 local terms energy: -53.577670 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -5.980 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -89.538181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.538181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.538181 (E_RNA) where: Base-Base interactions energy: -32.501 where: short stacking energy: -21.011 Base-Backbone interact. energy: -0.232 local terms energy: -56.805157 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -79.672833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.672833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.672833 (E_RNA) where: Base-Base interactions energy: -28.411 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.280 local terms energy: -50.982545 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 3.186 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -262.628500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.628500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.628500 (E_RNA) where: Base-Base interactions energy: -164.951 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.121 local terms energy: -97.556710 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -246.223203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.223203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.223203 (E_RNA) where: Base-Base interactions energy: -155.749 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.098 local terms energy: -90.376294 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -13.924 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: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -245.409449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.409449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.409449 (E_RNA) where: Base-Base interactions energy: -162.726 where: short stacking energy: -73.628 Base-Backbone interact. energy: -0.005 local terms energy: -82.678213 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -230.870968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.870968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.870968 (E_RNA) where: Base-Base interactions energy: -147.456 where: short stacking energy: -64.021 Base-Backbone interact. energy: -0.002 local terms energy: -83.412610 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.313 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -161.205180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.205180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.205180 (E_RNA) where: Base-Base interactions energy: -90.383 where: short stacking energy: -49.220 Base-Backbone interact. energy: -0.107 local terms energy: -70.714765 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -110.451816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.451816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.451816 (E_RNA) where: Base-Base interactions energy: -38.602 where: short stacking energy: -26.259 Base-Backbone interact. energy: -1.277 local terms energy: -70.572793 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -104.197888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.197888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.197888 (E_RNA) where: Base-Base interactions energy: -43.908 where: short stacking energy: -35.319 Base-Backbone interact. energy: -0.224 local terms energy: -60.066328 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -5.990 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -87.666491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.666491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.666491 (E_RNA) where: Base-Base interactions energy: -38.673 where: short stacking energy: -24.220 Base-Backbone interact. energy: -0.496 local terms energy: -48.497463 where: bonds (distance) C4'-P energy: -6.440 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -85.296949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.296949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.296949 (E_RNA) where: Base-Base interactions energy: -29.773 where: short stacking energy: -26.157 Base-Backbone interact. energy: 0.521 local terms energy: -56.044694 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -87.769407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.769407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.769407 (E_RNA) where: Base-Base interactions energy: -33.426 where: short stacking energy: -26.284 Base-Backbone interact. energy: -0.633 local terms energy: -53.710989 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -1.778 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -257.532763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.532763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.532763 (E_RNA) where: Base-Base interactions energy: -165.915 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.009 local terms energy: -91.608978 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -22.676 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -252.903530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.903530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.903530 (E_RNA) where: Base-Base interactions energy: -162.226 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.069 local terms energy: -90.609087 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -250.053503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.053503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.053503 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.001 local terms energy: -85.695774 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -240.913749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.913749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.913749 (E_RNA) where: Base-Base interactions energy: -161.704 where: short stacking energy: -72.369 Base-Backbone interact. energy: -0.039 local terms energy: -79.170551 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -18.917 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -145.384034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.384034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.384034 (E_RNA) where: Base-Base interactions energy: -79.719 where: short stacking energy: -38.153 Base-Backbone interact. energy: 0.831 local terms energy: -66.495812 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -7.484 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -124.017406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.017406 (E_RNA) where: Base-Base interactions energy: -59.323 where: short stacking energy: -43.336 Base-Backbone interact. energy: -0.248 local terms energy: -64.446495 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -10.293 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -100.999867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.999867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.999867 (E_RNA) where: Base-Base interactions energy: -39.394 where: short stacking energy: -20.592 Base-Backbone interact. energy: -0.942 local terms energy: -60.663687 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -99.786726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.786726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.786726 (E_RNA) where: Base-Base interactions energy: -39.359 where: short stacking energy: -22.298 Base-Backbone interact. energy: -0.169 local terms energy: -60.258486 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -91.479157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.479157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.479157 (E_RNA) where: Base-Base interactions energy: -38.018 where: short stacking energy: -34.615 Base-Backbone interact. energy: -0.171 local terms energy: -53.290335 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -91.670137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.670137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.670137 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.395 local terms energy: -59.905162 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -262.555848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.555848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.555848 (E_RNA) where: Base-Base interactions energy: -171.334 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.295 local terms energy: -90.926406 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -251.761384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.761384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.761384 (E_RNA) where: Base-Base interactions energy: -158.592 where: short stacking energy: -74.535 Base-Backbone interact. energy: -0.004 local terms energy: -93.165407 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.933 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -251.849602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.849602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.849602 (E_RNA) where: Base-Base interactions energy: -161.103 where: short stacking energy: -75.034 Base-Backbone interact. energy: -0.015 local terms energy: -90.732478 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -15.228 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -238.577069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.577069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.577069 (E_RNA) where: Base-Base interactions energy: -145.076 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.003 local terms energy: -93.498610 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.129 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -163.293027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.293027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.293027 (E_RNA) where: Base-Base interactions energy: -93.297 where: short stacking energy: -49.210 Base-Backbone interact. energy: -0.025 local terms energy: -69.970896 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -9.168 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -122.182747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.182747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.182747 (E_RNA) where: Base-Base interactions energy: -60.149 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.426 local terms energy: -61.607189 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -2.387 tors. eta vs tors. theta energy: -12.752 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -100.451174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.451174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.451174 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -27.154 Base-Backbone interact. energy: -0.288 local terms energy: -51.781497 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -91.419828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.419828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.419828 (E_RNA) where: Base-Base interactions energy: -49.040 where: short stacking energy: -23.000 Base-Backbone interact. energy: -0.682 local terms energy: -41.697499 where: bonds (distance) C4'-P energy: -6.908 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 3.913 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: 296 Temperature: 1.300000 Total energy: -97.960458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.960458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.960458 (E_RNA) where: Base-Base interactions energy: -34.872 where: short stacking energy: -29.278 Base-Backbone interact. energy: -0.159 local terms energy: -62.929210 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -94.428445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.428445 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.026 local terms energy: -57.586987 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -261.190249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.190249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.190249 (E_RNA) where: Base-Base interactions energy: -168.311 where: short stacking energy: -76.400 Base-Backbone interact. energy: -0.068 local terms energy: -92.812054 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -247.061503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.061503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.061503 (E_RNA) where: Base-Base interactions energy: -157.681 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.003 local terms energy: -89.377552 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.330 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -247.030892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.030892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.030892 (E_RNA) where: Base-Base interactions energy: -159.884 where: short stacking energy: -77.346 Base-Backbone interact. energy: -0.132 local terms energy: -87.014212 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -239.238779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.238779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.238779 (E_RNA) where: Base-Base interactions energy: -156.850 where: short stacking energy: -75.857 Base-Backbone interact. energy: -0.050 local terms energy: -82.338185 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -167.779061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.779061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.779061 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.042 local terms energy: -83.879238 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -15.427 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -104.955007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.955007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.955007 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -36.332 Base-Backbone interact. energy: -0.111 local terms energy: -68.511475 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -11.083 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -118.341637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.341637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.341637 (E_RNA) where: Base-Base interactions energy: -53.116 where: short stacking energy: -27.080 Base-Backbone interact. energy: -0.698 local terms energy: -64.528036 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -84.060548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.060548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.060548 (E_RNA) where: Base-Base interactions energy: -37.117 where: short stacking energy: -19.219 Base-Backbone interact. energy: 0.697 local terms energy: -47.640498 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -94.287862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.287862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.287862 (E_RNA) where: Base-Base interactions energy: -33.454 where: short stacking energy: -30.209 Base-Backbone interact. energy: 2.542 local terms energy: -63.375772 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -83.943202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.943202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.943202 (E_RNA) where: Base-Base interactions energy: -22.300 where: short stacking energy: -12.514 Base-Backbone interact. energy: -0.642 local terms energy: -61.001517 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: 3.200 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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -267.781913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.781913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.781913 (E_RNA) where: Base-Base interactions energy: -170.280 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.051 local terms energy: -97.450609 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -26.941 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -245.336155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.336155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.336155 (E_RNA) where: Base-Base interactions energy: -159.411 where: short stacking energy: -75.944 Base-Backbone interact. energy: -0.241 local terms energy: -85.684708 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -247.242734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.242734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.242734 (E_RNA) where: Base-Base interactions energy: -157.315 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.035 local terms energy: -89.893049 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -8.533 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -242.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.170288 (E_RNA) where: Base-Base interactions energy: -155.115 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.452 local terms energy: -86.602735 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -165.034037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.034037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.034037 (E_RNA) where: Base-Base interactions energy: -91.797 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.057 local terms energy: -73.180793 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -12.791 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -109.236058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.236058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.236058 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -37.760 Base-Backbone interact. energy: -0.487 local terms energy: -57.637214 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -95.723104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.723104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.723104 (E_RNA) where: Base-Base interactions energy: -45.430 where: short stacking energy: -33.282 Base-Backbone interact. energy: -0.397 local terms energy: -49.895896 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -1.592 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -110.779340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.779340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.779340 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.561 local terms energy: -62.485335 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -90.240079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.240079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.240079 (E_RNA) where: Base-Base interactions energy: -32.651 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.480 local terms energy: -57.109307 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -82.185445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.185445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.185445 (E_RNA) where: Base-Base interactions energy: -24.760 where: short stacking energy: -17.993 Base-Backbone interact. energy: 0.698 local terms energy: -58.123401 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -261.934650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.934650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.934650 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.060 local terms energy: -90.793569 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -10.024 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -253.773042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.773042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.773042 (E_RNA) where: Base-Base interactions energy: -165.910 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.134 local terms energy: -87.729226 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -12.103 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -243.204589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.204589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.204589 (E_RNA) where: Base-Base interactions energy: -163.015 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.002 local terms energy: -80.187191 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -9.550 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -243.292526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.292526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.292526 (E_RNA) where: Base-Base interactions energy: -157.930 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.056 local terms energy: -85.307405 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -159.058478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.058478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.058478 (E_RNA) where: Base-Base interactions energy: -85.226 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.020 local terms energy: -73.812083 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -103.674889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.674889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.674889 (E_RNA) where: Base-Base interactions energy: -40.981 where: short stacking energy: -30.755 Base-Backbone interact. energy: 1.402 local terms energy: -64.095719 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.140 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -103.464324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.464324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.464324 (E_RNA) where: Base-Base interactions energy: -43.915 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.601 local terms energy: -58.947748 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: 2.502 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -87.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.196874 (E_RNA) where: Base-Base interactions energy: -30.116 where: short stacking energy: -27.016 Base-Backbone interact. energy: -0.101 local terms energy: -56.979311 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -1.642 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: 299 Temperature: 1.300000 Total energy: -86.649232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.649232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.649232 (E_RNA) where: Base-Base interactions energy: -32.900 where: short stacking energy: -23.041 Base-Backbone interact. energy: -0.135 local terms energy: -53.613685 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -2.200 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -89.444011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.444011 (E_RNA) where: Base-Base interactions energy: -35.810 where: short stacking energy: -30.934 Base-Backbone interact. energy: -0.279 local terms energy: -53.354211 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -5.799 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -253.923859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.923859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.923859 (E_RNA) where: Base-Base interactions energy: -158.545 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.086 local terms energy: -95.292273 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -242.363944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.363944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.363944 (E_RNA) where: Base-Base interactions energy: -156.772 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.280 local terms energy: -85.311791 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -238.642070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.642070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.642070 (E_RNA) where: Base-Base interactions energy: -147.162 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.002 local terms energy: -91.477479 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -240.148826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.148826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.148826 (E_RNA) where: Base-Base interactions energy: -151.860 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.062 local terms energy: -88.226826 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -22.375 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -148.606346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.606346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.606346 (E_RNA) where: Base-Base interactions energy: -70.240 where: short stacking energy: -42.330 Base-Backbone interact. energy: -0.107 local terms energy: -78.258898 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -113.242447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.242447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.242447 (E_RNA) where: Base-Base interactions energy: -47.233 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.069 local terms energy: -65.940495 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -8.339 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: 300 Temperature: 1.200000 Total energy: -89.324340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.324340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.324340 (E_RNA) where: Base-Base interactions energy: -31.542 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.522 local terms energy: -57.260447 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -95.949781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.949781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.949781 (E_RNA) where: Base-Base interactions energy: -40.944 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.158 local terms energy: -54.847821 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -83.394185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.394185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.394185 (E_RNA) where: Base-Base interactions energy: -24.467 where: short stacking energy: -16.335 Base-Backbone interact. energy: -0.464 local terms energy: -58.462823 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -9.823 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -88.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.668545 (E_RNA) where: Base-Base interactions energy: -35.779 where: short stacking energy: -32.884 Base-Backbone interact. energy: 0.258 local terms energy: -53.147947 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -4.119 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -253.436806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.436806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.436806 (E_RNA) where: Base-Base interactions energy: -156.208 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.058 local terms energy: -97.170494 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -255.163496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.163496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.163496 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -78.022 Base-Backbone interact. energy: -0.005 local terms energy: -85.675166 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -243.779456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.779456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.779456 (E_RNA) where: Base-Base interactions energy: -158.368 where: short stacking energy: -65.628 Base-Backbone interact. energy: -0.039 local terms energy: -85.372431 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -238.284234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.284234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.284234 (E_RNA) where: Base-Base interactions energy: -146.350 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.386 local terms energy: -91.547639 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.279 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -162.142137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.142137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.142137 (E_RNA) where: Base-Base interactions energy: -89.514 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.047 local terms energy: -72.580441 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -103.583469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.583469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.583469 (E_RNA) where: Base-Base interactions energy: -39.356 where: short stacking energy: -36.527 Base-Backbone interact. energy: 0.140 local terms energy: -64.367912 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -4.676 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: 301 Temperature: 1.200000 Total energy: -102.365161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.365161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.365161 (E_RNA) where: Base-Base interactions energy: -43.255 where: short stacking energy: -34.672 Base-Backbone interact. energy: -0.107 local terms energy: -59.003864 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -88.660298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.660298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.660298 (E_RNA) where: Base-Base interactions energy: -32.482 where: short stacking energy: -22.051 Base-Backbone interact. energy: -0.670 local terms energy: -55.508541 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -86.780692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.780692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.780692 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.029 local terms energy: -49.878760 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -78.532107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.532107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.532107 (E_RNA) where: Base-Base interactions energy: -23.654 where: short stacking energy: -16.455 Base-Backbone interact. energy: -0.291 local terms energy: -54.587069 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: 0.595 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -259.898774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.898774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.898774 (E_RNA) where: Base-Base interactions energy: -172.354 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.006 local terms energy: -87.539680 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -23.049 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -249.811740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.811740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.811740 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -79.867 Base-Backbone interact. energy: 0.389 local terms energy: -87.679581 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -9.066 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -246.506102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.506102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.506102 (E_RNA) where: Base-Base interactions energy: -163.188 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.256 local terms energy: -83.061366 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.730 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -239.757820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.757820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.757820 (E_RNA) where: Base-Base interactions energy: -150.149 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.048 local terms energy: -89.560608 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -151.241124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.241124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.241124 (E_RNA) where: Base-Base interactions energy: -82.286 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.797 local terms energy: -68.157309 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -8.879 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -107.881394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.881394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.881394 (E_RNA) where: Base-Base interactions energy: -36.845 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.998 local terms energy: -70.038772 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -101.370876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.370876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.370876 (E_RNA) where: Base-Base interactions energy: -32.801 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.029 local terms energy: -68.541210 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -8.609 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -98.670862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.670862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.670862 (E_RNA) where: Base-Base interactions energy: -40.798 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.016 local terms energy: -57.856564 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -8.343 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -107.938022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.938022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.938022 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.093 local terms energy: -68.253454 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -100.623948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.623948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.623948 (E_RNA) where: Base-Base interactions energy: -41.242 where: short stacking energy: -21.362 Base-Backbone interact. energy: -0.151 local terms energy: -59.231183 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -258.766796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.766796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.766796 (E_RNA) where: Base-Base interactions energy: -174.487 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.001 local terms energy: -84.278737 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -21.897 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: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -260.877291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.877291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.877291 (E_RNA) where: Base-Base interactions energy: -170.538 where: short stacking energy: -81.287 Base-Backbone interact. energy: 0.325 local terms energy: -90.664310 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -241.984154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.984154 (E_RNA) where: Base-Base interactions energy: -149.219 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.263 local terms energy: -92.502056 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -241.455672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.455672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.455672 (E_RNA) where: Base-Base interactions energy: -152.116 where: short stacking energy: -71.421 Base-Backbone interact. energy: 0.187 local terms energy: -89.526374 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -163.705188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.705188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.705188 (E_RNA) where: Base-Base interactions energy: -91.201 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.093 local terms energy: -72.411003 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -107.764917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.764917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.764917 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.546 local terms energy: -52.610165 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -6.783 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -111.655844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.655844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.655844 (E_RNA) where: Base-Base interactions energy: -54.925 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.938 local terms energy: -55.792172 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -94.343911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.343911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.343911 (E_RNA) where: Base-Base interactions energy: -33.513 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.117 local terms energy: -60.713358 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -83.465885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.465885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.465885 (E_RNA) where: Base-Base interactions energy: -28.646 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.239 local terms energy: -54.581163 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -81.780771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.780771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.780771 (E_RNA) where: Base-Base interactions energy: -32.328 where: short stacking energy: -24.649 Base-Backbone interact. energy: -0.340 local terms energy: -49.113058 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: 0.092 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -258.363783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.363783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.363783 (E_RNA) where: Base-Base interactions energy: -170.340 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.130 local terms energy: -87.893504 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -256.678719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.678719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.678719 (E_RNA) where: Base-Base interactions energy: -158.962 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.003 local terms energy: -97.713872 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -15.121 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -243.859480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.859480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.859480 (E_RNA) where: Base-Base interactions energy: -154.808 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.071 local terms energy: -88.980809 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -241.094345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.094345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.094345 (E_RNA) where: Base-Base interactions energy: -149.887 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.055 local terms energy: -91.151512 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -119.807496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.807496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.807496 (E_RNA) where: Base-Base interactions energy: -54.164 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.476 local terms energy: -65.167299 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -130.686115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.686115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.686115 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -32.164 Base-Backbone interact. energy: 0.893 local terms energy: -59.602233 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -104.740099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.740099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740099 (E_RNA) where: Base-Base interactions energy: -32.583 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.003 local terms energy: -72.154136 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -8.589 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -94.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.065218 (E_RNA) where: Base-Base interactions energy: -39.675 where: short stacking energy: -25.237 Base-Backbone interact. energy: -0.964 local terms energy: -53.426260 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -8.856 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -105.132188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132188 (E_RNA) where: Base-Base interactions energy: -43.331 where: short stacking energy: -22.986 Base-Backbone interact. energy: 1.154 local terms energy: -62.955437 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -86.404561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.404561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.404561 (E_RNA) where: Base-Base interactions energy: -28.338 where: short stacking energy: -20.903 Base-Backbone interact. energy: 0.728 local terms energy: -58.794767 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -2.131 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -257.188249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.188249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.188249 (E_RNA) where: Base-Base interactions energy: -164.073 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.024 local terms energy: -93.091952 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -24.697 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -248.702672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.702672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.702672 (E_RNA) where: Base-Base interactions energy: -160.994 where: short stacking energy: -78.663 Base-Backbone interact. energy: -0.212 local terms energy: -87.496930 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -248.645838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.645838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.645838 (E_RNA) where: Base-Base interactions energy: -162.343 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.366 local terms energy: -85.935986 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -230.815217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.815217 (E_RNA) where: Base-Base interactions energy: -145.005 where: short stacking energy: -70.771 Base-Backbone interact. energy: 0.274 local terms energy: -86.083965 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -105.522490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.522490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.522490 (E_RNA) where: Base-Base interactions energy: -40.084 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.624 local terms energy: -64.814473 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -109.305717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.305717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.305717 (E_RNA) where: Base-Base interactions energy: -41.834 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.382 local terms energy: -67.090419 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -122.279313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.279313 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -40.650 Base-Backbone interact. energy: 0.204 local terms energy: -66.010016 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -9.811 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -125.814003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.814003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.814003 (E_RNA) where: Base-Base interactions energy: -70.282 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.259 local terms energy: -55.272647 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -88.483498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.483498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.483498 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -26.972 Base-Backbone interact. energy: -1.465 local terms energy: -55.213754 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -1.120 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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -86.632776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.632776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.632776 (E_RNA) where: Base-Base interactions energy: -32.399 where: short stacking energy: -32.399 Base-Backbone interact. energy: -0.113 local terms energy: -54.120659 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -258.034991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.034991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.034991 (E_RNA) where: Base-Base interactions energy: -161.226 where: short stacking energy: -76.861 Base-Backbone interact. energy: -0.001 local terms energy: -96.807572 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -13.629 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -244.310605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.310605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.310605 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -68.090 Base-Backbone interact. energy: -0.003 local terms energy: -92.903902 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -22.018 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -243.483006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.483006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483006 (E_RNA) where: Base-Base interactions energy: -157.678 where: short stacking energy: -66.083 Base-Backbone interact. energy: -0.139 local terms energy: -85.665158 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -22.150 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -232.251977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.251977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.251977 (E_RNA) where: Base-Base interactions energy: -147.362 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.003 local terms energy: -84.886993 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -110.058756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.058756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.058756 (E_RNA) where: Base-Base interactions energy: -53.088 where: short stacking energy: -43.221 Base-Backbone interact. energy: 0.206 local terms energy: -57.176962 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -99.060441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.060441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.060441 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -34.241 Base-Backbone interact. energy: 3.135 local terms energy: -58.668030 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -95.873641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.873641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.873641 (E_RNA) where: Base-Base interactions energy: -31.436 where: short stacking energy: -28.629 Base-Backbone interact. energy: -0.519 local terms energy: -63.918718 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -102.967836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.967836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.967836 (E_RNA) where: Base-Base interactions energy: -43.327 where: short stacking energy: -29.674 Base-Backbone interact. energy: 1.781 local terms energy: -61.421759 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -84.118305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.118305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.118305 (E_RNA) where: Base-Base interactions energy: -24.567 where: short stacking energy: -24.567 Base-Backbone interact. energy: -0.084 local terms energy: -59.467576 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -8.238 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -80.383359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.383359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.383359 (E_RNA) where: Base-Base interactions energy: -27.082 where: short stacking energy: -14.675 Base-Backbone interact. energy: -0.422 local terms energy: -52.878831 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: 1.773 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -252.434848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.434848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.434848 (E_RNA) where: Base-Base interactions energy: -162.168 where: short stacking energy: -76.166 Base-Backbone interact. energy: -0.002 local terms energy: -90.265580 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -251.609040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.609040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.609040 (E_RNA) where: Base-Base interactions energy: -163.084 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.106 local terms energy: -88.418737 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -12.752 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -243.269017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.269017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.269017 (E_RNA) where: Base-Base interactions energy: -155.857 where: short stacking energy: -75.434 Base-Backbone interact. energy: 1.105 local terms energy: -88.517490 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -15.427 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -235.674982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.674982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.674982 (E_RNA) where: Base-Base interactions energy: -151.091 where: short stacking energy: -66.467 Base-Backbone interact. energy: -0.003 local terms energy: -84.580341 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -127.757534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.757534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.757534 (E_RNA) where: Base-Base interactions energy: -58.952 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.154 local terms energy: -68.651402 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -107.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.412136 (E_RNA) where: Base-Base interactions energy: -41.971 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.010 local terms energy: -65.431394 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -97.879103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.879103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.879103 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -24.526 Base-Backbone interact. energy: -0.518 local terms energy: -55.717914 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -0.668 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: 307 Temperature: 1.250000 Total energy: -91.947312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.947312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.947312 (E_RNA) where: Base-Base interactions energy: -36.152 where: short stacking energy: -23.602 Base-Backbone interact. energy: -0.666 local terms energy: -55.129460 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -5.745 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -95.887116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.887116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.887116 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -18.986 Base-Backbone interact. energy: -0.625 local terms energy: -58.625765 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -1.817 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -78.442697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.442697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.442697 (E_RNA) where: Base-Base interactions energy: -23.155 where: short stacking energy: -23.055 Base-Backbone interact. energy: -0.125 local terms energy: -55.162444 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -244.938543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.938543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.938543 (E_RNA) where: Base-Base interactions energy: -160.634 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.228 local terms energy: -84.076169 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -256.827065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.827065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827065 (E_RNA) where: Base-Base interactions energy: -162.710 where: short stacking energy: -77.439 Base-Backbone interact. energy: -0.011 local terms energy: -94.106225 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -250.693927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.693927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.693927 (E_RNA) where: Base-Base interactions energy: -159.097 where: short stacking energy: -77.783 Base-Backbone interact. energy: 0.884 local terms energy: -92.481309 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -25.439 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -180.896057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.896057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.896057 (E_RNA) where: Base-Base interactions energy: -117.257 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.759 local terms energy: -62.880934 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -6.570 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -122.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.604108 (E_RNA) where: Base-Base interactions energy: -50.401 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.331 local terms energy: -71.872022 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -8.791 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -98.311752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.311752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.311752 (E_RNA) where: Base-Base interactions energy: -41.295 where: short stacking energy: -35.465 Base-Backbone interact. energy: 0.295 local terms energy: -57.311198 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -7.406 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -98.507786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.507786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.507786 (E_RNA) where: Base-Base interactions energy: -46.246 where: short stacking energy: -37.047 Base-Backbone interact. energy: 0.534 local terms energy: -52.796445 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -90.783300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.783300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.783300 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -21.409 Base-Backbone interact. energy: -1.035 local terms energy: -48.547081 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -89.013011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.013011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.013011 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.361 local terms energy: -58.532116 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -8.558 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -90.099592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.099592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.099592 (E_RNA) where: Base-Base interactions energy: -29.428 where: short stacking energy: -29.428 Base-Backbone interact. energy: -0.111 local terms energy: -60.561202 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -255.806998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.806998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.806998 (E_RNA) where: Base-Base interactions energy: -167.870 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.095 local terms energy: -87.842661 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -6.712 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -255.845781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.845781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.845781 (E_RNA) where: Base-Base interactions energy: -170.808 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.006 local terms energy: -85.031304 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -12.628 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: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -243.396466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.396466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.396466 (E_RNA) where: Base-Base interactions energy: -156.953 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.201 local terms energy: -86.242222 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -20.776 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -131.982067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.982067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.982067 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -50.806 Base-Backbone interact. energy: -0.105 local terms energy: -63.595097 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -183.579171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.579171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.579171 (E_RNA) where: Base-Base interactions energy: -116.564 where: short stacking energy: -49.496 Base-Backbone interact. energy: -0.207 local terms energy: -66.808029 where: bonds (distance) C4'-P energy: -7.104 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -105.758369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.758369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.758369 (E_RNA) where: Base-Base interactions energy: -40.009 where: short stacking energy: -37.331 Base-Backbone interact. energy: 0.737 local terms energy: -66.486220 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -10.985 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -100.085207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.085207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.085207 (E_RNA) where: Base-Base interactions energy: -36.092 where: short stacking energy: -34.724 Base-Backbone interact. energy: -0.305 local terms energy: -63.687905 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -84.683826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.683826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.683826 (E_RNA) where: Base-Base interactions energy: -35.455 where: short stacking energy: -29.529 Base-Backbone interact. energy: -0.322 local terms energy: -48.906381 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -2.067 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -86.532517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.532517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.532517 (E_RNA) where: Base-Base interactions energy: -19.227 where: short stacking energy: -17.708 Base-Backbone interact. energy: -0.186 local terms energy: -67.118955 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 0.245 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -96.132765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.132765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.132765 (E_RNA) where: Base-Base interactions energy: -34.302 where: short stacking energy: -29.879 Base-Backbone interact. energy: -0.445 local terms energy: -61.385380 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -266.109026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.109026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.109026 (E_RNA) where: Base-Base interactions energy: -170.435 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.003 local terms energy: -95.670454 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -23.425 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -254.054112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.054112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.054112 (E_RNA) where: Base-Base interactions energy: -168.953 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.467 local terms energy: -84.634450 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -25.281 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -248.016316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.016316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.016316 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.012 local terms energy: -87.045427 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -149.923149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.923149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.923149 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -40.166 Base-Backbone interact. energy: -0.107 local terms energy: -74.650645 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -8.685 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -170.629116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.629116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.629116 (E_RNA) where: Base-Base interactions energy: -90.158 where: short stacking energy: -46.727 Base-Backbone interact. energy: -0.189 local terms energy: -80.282109 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -14.479 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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -107.564890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.564890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.564890 (E_RNA) where: Base-Base interactions energy: -43.482 where: short stacking energy: -27.213 Base-Backbone interact. energy: -1.187 local terms energy: -62.895076 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -99.404034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.404034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.404034 (E_RNA) where: Base-Base interactions energy: -30.719 where: short stacking energy: -30.392 Base-Backbone interact. energy: -0.149 local terms energy: -68.536580 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -95.084693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.084693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.084693 (E_RNA) where: Base-Base interactions energy: -35.691 where: short stacking energy: -29.021 Base-Backbone interact. energy: -1.771 local terms energy: -57.622122 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -87.879066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.879066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.879066 (E_RNA) where: Base-Base interactions energy: -34.223 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.204 local terms energy: -53.452097 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -4.442 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -87.235841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.235841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.235841 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -22.520 Base-Backbone interact. energy: -0.346 local terms energy: -56.071835 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -0.316 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -258.430564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.430564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.430564 (E_RNA) where: Base-Base interactions energy: -163.157 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.000 local terms energy: -95.273058 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -13.087 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -250.333162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.333162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.333162 (E_RNA) where: Base-Base interactions energy: -162.844 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.026 local terms energy: -87.462780 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -23.715 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -246.194669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.194669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.194669 (E_RNA) where: Base-Base interactions energy: -164.956 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.078 local terms energy: -81.159839 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.924 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -171.037233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.037233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.037233 (E_RNA) where: Base-Base interactions energy: -98.248 where: short stacking energy: -54.288 Base-Backbone interact. energy: 0.074 local terms energy: -72.862845 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -145.539353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.539353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.539353 (E_RNA) where: Base-Base interactions energy: -78.658 where: short stacking energy: -52.395 Base-Backbone interact. energy: 0.728 local terms energy: -67.609150 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -12.608 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: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -109.205357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.205357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.205357 (E_RNA) where: Base-Base interactions energy: -44.072 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.231 local terms energy: -64.902657 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -97.934685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.934685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.934685 (E_RNA) where: Base-Base interactions energy: -37.295 where: short stacking energy: -29.485 Base-Backbone interact. energy: -0.708 local terms energy: -59.931237 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -89.658162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.658162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.658162 (E_RNA) where: Base-Base interactions energy: -33.904 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.107 local terms energy: -55.647654 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -83.763793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.763793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.763793 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -22.265 Base-Backbone interact. energy: 0.849 local terms energy: -52.336016 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -7.816 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: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -85.162834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.162834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.162834 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.254 local terms energy: -54.012120 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -258.499664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.499664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.499664 (E_RNA) where: Base-Base interactions energy: -169.061 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.011 local terms energy: -89.427521 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -9.301 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -251.678172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.678172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.678172 (E_RNA) where: Base-Base interactions energy: -166.244 where: short stacking energy: -72.278 Base-Backbone interact. energy: -0.009 local terms energy: -85.425497 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -11.073 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -243.823885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.823885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.823885 (E_RNA) where: Base-Base interactions energy: -157.423 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.054 local terms energy: -86.346601 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -22.648 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -177.501099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.501099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.501099 (E_RNA) where: Base-Base interactions energy: -101.557 where: short stacking energy: -56.915 Base-Backbone interact. energy: -0.055 local terms energy: -75.889080 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -131.223484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.223484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.223484 (E_RNA) where: Base-Base interactions energy: -66.852 where: short stacking energy: -30.936 Base-Backbone interact. energy: -0.063 local terms energy: -64.307671 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -111.971814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.971814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.971814 (E_RNA) where: Base-Base interactions energy: -50.580 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.226 local terms energy: -61.165687 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -2.929 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -103.081828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.081828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.081828 (E_RNA) where: Base-Base interactions energy: -35.994 where: short stacking energy: -34.770 Base-Backbone interact. energy: 0.195 local terms energy: -67.283757 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -92.865292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.865292 (E_RNA) where: Base-Base interactions energy: -27.089 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.143 local terms energy: -65.633873 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -88.956301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.956301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.956301 (E_RNA) where: Base-Base interactions energy: -35.042 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.197 local terms energy: -53.717157 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -86.312908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.312908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.312908 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -27.802 Base-Backbone interact. energy: -0.177 local terms energy: -53.094885 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 2.461 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -253.781915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.781915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.781915 (E_RNA) where: Base-Base interactions energy: -165.263 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.082 local terms energy: -88.437212 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -254.528681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.528681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.528681 (E_RNA) where: Base-Base interactions energy: -165.109 where: short stacking energy: -78.748 Base-Backbone interact. energy: -0.066 local terms energy: -89.354114 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -10.902 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -245.436625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.436625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.436625 (E_RNA) where: Base-Base interactions energy: -152.916 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.006 local terms energy: -92.515120 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -179.738900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.738900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.738900 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.165 local terms energy: -72.658464 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -17.303 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -113.403198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.403198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.403198 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -25.657 Base-Backbone interact. energy: -0.645 local terms energy: -64.222459 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -112.276012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.276012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.276012 (E_RNA) where: Base-Base interactions energy: -50.714 where: short stacking energy: -28.026 Base-Backbone interact. energy: -0.030 local terms energy: -61.532073 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -6.742 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -106.911877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.911877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.911877 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.097 local terms energy: -65.954486 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -5.572 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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -88.919451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.919451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.919451 (E_RNA) where: Base-Base interactions energy: -35.570 where: short stacking energy: -24.944 Base-Backbone interact. energy: -0.127 local terms energy: -53.222834 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -89.031073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.031073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.031073 (E_RNA) where: Base-Base interactions energy: -36.995 where: short stacking energy: -30.881 Base-Backbone interact. energy: 0.363 local terms energy: -52.399297 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -6.657 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -79.597787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.597787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.597787 (E_RNA) where: Base-Base interactions energy: -21.159 where: short stacking energy: -17.910 Base-Backbone interact. energy: -0.987 local terms energy: -57.452339 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -4.429 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -258.191945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.191945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.191945 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -66.865 Base-Backbone interact. energy: -0.339 local terms energy: -91.081499 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -251.768723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.768723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.768723 (E_RNA) where: Base-Base interactions energy: -164.186 where: short stacking energy: -77.383 Base-Backbone interact. energy: -0.100 local terms energy: -87.483085 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -238.106540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.106540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.106540 (E_RNA) where: Base-Base interactions energy: -156.146 where: short stacking energy: -77.508 Base-Backbone interact. energy: -0.006 local terms energy: -81.954558 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -169.569220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.569220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.569220 (E_RNA) where: Base-Base interactions energy: -93.125 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.657 local terms energy: -75.787875 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -13.561 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -125.591367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.591367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.591367 (E_RNA) where: Base-Base interactions energy: -60.326 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.893 local terms energy: -64.372470 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.895 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -105.040583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.040583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.040583 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -35.532 Base-Backbone interact. energy: -0.029 local terms energy: -69.161703 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -11.635 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -107.472728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.472728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.472728 (E_RNA) where: Base-Base interactions energy: -51.495 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.262 local terms energy: -55.716204 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -2.740 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -94.560382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.560382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.560382 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -25.343 Base-Backbone interact. energy: 1.117 local terms energy: -62.042569 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -0.872 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: 314 Temperature: 1.300000 Total energy: -89.742826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.742826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.742826 (E_RNA) where: Base-Base interactions energy: -29.558 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.275 local terms energy: -59.909651 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -97.028992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.028992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.028992 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.430 local terms energy: -45.804862 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -7.397 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -260.747412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.747412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.747412 (E_RNA) where: Base-Base interactions energy: -172.332 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.132 local terms energy: -88.283628 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -12.107 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -243.076631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.076631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.076631 (E_RNA) where: Base-Base interactions energy: -154.676 where: short stacking energy: -75.227 Base-Backbone interact. energy: -0.095 local terms energy: -88.305596 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -240.543635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.543635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.543635 (E_RNA) where: Base-Base interactions energy: -153.902 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.842 local terms energy: -85.799621 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -12.457 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -193.578629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578629 (E_RNA) where: Base-Base interactions energy: -113.984 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.027 local terms energy: -79.567552 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -114.589475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.589475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.589475 (E_RNA) where: Base-Base interactions energy: -44.671 where: short stacking energy: -17.487 Base-Backbone interact. energy: 0.027 local terms energy: -69.945443 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -111.991477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.991477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.991477 (E_RNA) where: Base-Base interactions energy: -37.602 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.296 local terms energy: -74.093400 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -104.132016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.132016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.132016 (E_RNA) where: Base-Base interactions energy: -59.555 where: short stacking energy: -36.740 Base-Backbone interact. energy: -0.491 local terms energy: -44.085427 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -88.412051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.412051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.412051 (E_RNA) where: Base-Base interactions energy: -41.424 where: short stacking energy: -34.556 Base-Backbone interact. energy: 3.435 local terms energy: -50.422672 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -8.970 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -87.030064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.030064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.030064 (E_RNA) where: Base-Base interactions energy: -38.424 where: short stacking energy: -20.710 Base-Backbone interact. energy: -0.217 local terms energy: -48.388610 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -88.337653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.337653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.337653 (E_RNA) where: Base-Base interactions energy: -36.649 where: short stacking energy: -29.892 Base-Backbone interact. energy: -0.998 local terms energy: -50.690619 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -7.702 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -259.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.706621 (E_RNA) where: Base-Base interactions energy: -172.684 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.084 local terms energy: -86.938159 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -22.053 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -247.062221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.062221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.062221 (E_RNA) where: Base-Base interactions energy: -160.872 where: short stacking energy: -74.789 Base-Backbone interact. energy: 0.453 local terms energy: -86.642837 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -251.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.895027 (E_RNA) where: Base-Base interactions energy: -163.122 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.002 local terms energy: -88.771415 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -21.888 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -237.742779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.742779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.742779 (E_RNA) where: Base-Base interactions energy: -155.406 where: short stacking energy: -74.195 Base-Backbone interact. energy: -0.174 local terms energy: -82.162092 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -117.657073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.657073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.657073 (E_RNA) where: Base-Base interactions energy: -52.348 where: short stacking energy: -37.705 Base-Backbone interact. energy: 1.003 local terms energy: -66.312064 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -142.707819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.707819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.707819 (E_RNA) where: Base-Base interactions energy: -77.371 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.476 local terms energy: -64.861421 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -138.313336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.313336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.313336 (E_RNA) where: Base-Base interactions energy: -63.573 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.561 local terms energy: -74.179236 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -92.835661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835661 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -31.077 Base-Backbone interact. energy: -0.360 local terms energy: -59.118824 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -5.164 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -100.344622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.344622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.344622 (E_RNA) where: Base-Base interactions energy: -37.485 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.188 local terms energy: -62.671568 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -11.186 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -81.508199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.508199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.508199 (E_RNA) where: Base-Base interactions energy: -24.605 where: short stacking energy: -17.232 Base-Backbone interact. energy: 0.416 local terms energy: -57.318699 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -256.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.305078 (E_RNA) where: Base-Base interactions energy: -167.646 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.003 local terms energy: -88.656805 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -249.821163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.821163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.821163 (E_RNA) where: Base-Base interactions energy: -159.439 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.000 local terms energy: -90.381579 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -9.895 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -238.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.439160 (E_RNA) where: Base-Base interactions energy: -154.029 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.084 local terms energy: -84.325710 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -233.222024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.222024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.222024 (E_RNA) where: Base-Base interactions energy: -152.970 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.527 local terms energy: -79.725678 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.538 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -120.768530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.768530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.768530 (E_RNA) where: Base-Base interactions energy: -53.100 where: short stacking energy: -34.918 Base-Backbone interact. energy: -0.156 local terms energy: -67.511987 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -113.664549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.664549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.664549 (E_RNA) where: Base-Base interactions energy: -58.015 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.568 local terms energy: -55.081123 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -4.726 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -99.796220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.796220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.796220 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.241 local terms energy: -59.631984 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -80.848133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.848133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.848133 (E_RNA) where: Base-Base interactions energy: -28.641 where: short stacking energy: -12.341 Base-Backbone interact. energy: -0.159 local terms energy: -52.047999 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.208082 (E_RNA) where: Base-Base interactions energy: -34.097 where: short stacking energy: -17.909 Base-Backbone interact. energy: -0.304 local terms energy: -54.806865 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -82.445342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.445342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.445342 (E_RNA) where: Base-Base interactions energy: -27.700 where: short stacking energy: -23.637 Base-Backbone interact. energy: 0.112 local terms energy: -54.857537 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -253.549781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.549781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.549781 (E_RNA) where: Base-Base interactions energy: -154.339 where: short stacking energy: -74.628 Base-Backbone interact. energy: -0.004 local terms energy: -99.207035 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -26.537 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -246.097036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.097036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.097036 (E_RNA) where: Base-Base interactions energy: -155.971 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.006 local terms energy: -90.119976 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -12.512 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -242.417107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.417107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.417107 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.736 local terms energy: -82.240223 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -18.999 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -240.164894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.164894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.164894 (E_RNA) where: Base-Base interactions energy: -152.378 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.003 local terms energy: -87.783140 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -120.521304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.521304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.521304 (E_RNA) where: Base-Base interactions energy: -48.954 where: short stacking energy: -37.338 Base-Backbone interact. energy: -0.092 local terms energy: -71.475789 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -109.752313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.752313 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -36.363 Base-Backbone interact. energy: -0.381 local terms energy: -70.196895 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -102.322159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.322159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.322159 (E_RNA) where: Base-Base interactions energy: -34.306 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.028 local terms energy: -67.988255 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -114.289701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.289701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.289701 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -36.717 Base-Backbone interact. energy: 3.057 local terms energy: -72.333717 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -9.043 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -95.156614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.156614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.156614 (E_RNA) where: Base-Base interactions energy: -29.638 where: short stacking energy: -24.819 Base-Backbone interact. energy: -0.152 local terms energy: -65.366857 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -87.587526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.587526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.587526 (E_RNA) where: Base-Base interactions energy: -29.628 where: short stacking energy: -22.503 Base-Backbone interact. energy: -0.231 local terms energy: -57.728883 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -252.752791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.752791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.752791 (E_RNA) where: Base-Base interactions energy: -160.062 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.003 local terms energy: -92.688032 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -24.477 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -262.906548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.906548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.906548 (E_RNA) where: Base-Base interactions energy: -170.560 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.074 local terms energy: -92.272781 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -246.296628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.296628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.296628 (E_RNA) where: Base-Base interactions energy: -161.066 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.091 local terms energy: -85.139636 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -232.605815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.605815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.605815 (E_RNA) where: Base-Base interactions energy: -152.508 where: short stacking energy: -69.747 Base-Backbone interact. energy: -0.002 local terms energy: -80.095420 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -106.769423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.769423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.769423 (E_RNA) where: Base-Base interactions energy: -50.400 where: short stacking energy: -32.720 Base-Backbone interact. energy: -0.221 local terms energy: -56.148596 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -8.042 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -98.674794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.674794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.674794 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -26.863 Base-Backbone interact. energy: -0.281 local terms energy: -58.945185 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -95.598510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.598510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.598510 (E_RNA) where: Base-Base interactions energy: -34.512 where: short stacking energy: -23.344 Base-Backbone interact. energy: -0.075 local terms energy: -61.011644 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -82.816353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.816353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.816353 (E_RNA) where: Base-Base interactions energy: -24.410 where: short stacking energy: -20.944 Base-Backbone interact. energy: 0.192 local terms energy: -58.597851 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: 3.069 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -85.975329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.975329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.975329 (E_RNA) where: Base-Base interactions energy: -29.337 where: short stacking energy: -25.771 Base-Backbone interact. energy: -0.950 local terms energy: -55.688886 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -83.866780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.866780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.866780 (E_RNA) where: Base-Base interactions energy: -30.602 where: short stacking energy: -27.570 Base-Backbone interact. energy: -0.068 local terms energy: -53.196874 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -4.132 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: 320 Temperature: 0.900000 Total energy: -254.803909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.803909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.803909 (E_RNA) where: Base-Base interactions energy: -161.831 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.084 local terms energy: -92.889507 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -13.788 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -245.717587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.717587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.717587 (E_RNA) where: Base-Base interactions energy: -157.174 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.123 local terms energy: -88.421293 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -238.346586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.346586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.346586 (E_RNA) where: Base-Base interactions energy: -150.387 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.057 local terms energy: -87.902543 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -237.432294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.432294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.432294 (E_RNA) where: Base-Base interactions energy: -149.162 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.065 local terms energy: -88.205312 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -117.722860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.722860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.722860 (E_RNA) where: Base-Base interactions energy: -65.919 where: short stacking energy: -31.266 Base-Backbone interact. energy: -1.308 local terms energy: -50.496045 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -109.721487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.721487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.721487 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -32.039 Base-Backbone interact. energy: 0.889 local terms energy: -52.030113 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -101.843152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.843152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.843152 (E_RNA) where: Base-Base interactions energy: -44.761 where: short stacking energy: -26.059 Base-Backbone interact. energy: -0.189 local terms energy: -56.892825 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -97.033295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.033295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.033295 (E_RNA) where: Base-Base interactions energy: -39.831 where: short stacking energy: -21.018 Base-Backbone interact. energy: -0.407 local terms energy: -56.795377 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -87.354805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.354805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.354805 (E_RNA) where: Base-Base interactions energy: -30.416 where: short stacking energy: -19.791 Base-Backbone interact. energy: -0.085 local terms energy: -56.853293 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -7.994 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -80.795396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.795396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.795396 (E_RNA) where: Base-Base interactions energy: -28.106 where: short stacking energy: -28.106 Base-Backbone interact. energy: 1.039 local terms energy: -53.728439 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -255.015167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.015167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.015167 (E_RNA) where: Base-Base interactions energy: -162.767 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.085 local terms energy: -92.163064 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -255.237708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.237708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.237708 (E_RNA) where: Base-Base interactions energy: -167.409 where: short stacking energy: -78.842 Base-Backbone interact. energy: -0.056 local terms energy: -87.773172 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -247.213921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.213921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.213921 (E_RNA) where: Base-Base interactions energy: -155.930 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.018 local terms energy: -91.265796 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -14.662 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -240.571694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.571694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.571694 (E_RNA) where: Base-Base interactions energy: -150.998 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.004 local terms energy: -89.568808 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -104.172825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.172825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172825 (E_RNA) where: Base-Base interactions energy: -42.073 where: short stacking energy: -28.780 Base-Backbone interact. energy: -0.461 local terms energy: -61.638310 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -107.285014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.285014 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -26.049 Base-Backbone interact. energy: -0.004 local terms energy: -74.171718 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -8.933 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: 321 Temperature: 1.200000 Total energy: -101.368462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.368462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.368462 (E_RNA) where: Base-Base interactions energy: -37.794 where: short stacking energy: -27.982 Base-Backbone interact. energy: -0.211 local terms energy: -63.363794 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -88.612788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.612788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.612788 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.361 local terms energy: -51.752959 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -84.415129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.415129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.415129 (E_RNA) where: Base-Base interactions energy: -18.172 where: short stacking energy: -15.922 Base-Backbone interact. energy: -1.034 local terms energy: -65.209841 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -80.985230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.985230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.985230 (E_RNA) where: Base-Base interactions energy: -31.317 where: short stacking energy: -22.510 Base-Backbone interact. energy: -0.245 local terms energy: -49.422600 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -248.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.108188 (E_RNA) where: Base-Base interactions energy: -160.788 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.039 local terms energy: -87.280852 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -9.892 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -247.873548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.873548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.873548 (E_RNA) where: Base-Base interactions energy: -153.205 where: short stacking energy: -73.130 Base-Backbone interact. energy: -0.022 local terms energy: -94.646408 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -13.564 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -239.549689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.549689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.549689 (E_RNA) where: Base-Base interactions energy: -154.992 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.514 local terms energy: -84.043598 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -241.789442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.789442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.789442 (E_RNA) where: Base-Base interactions energy: -155.847 where: short stacking energy: -74.836 Base-Backbone interact. energy: 0.195 local terms energy: -86.137551 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -11.762 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -103.730392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.730392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.730392 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -42.612 Base-Backbone interact. energy: -0.117 local terms energy: -60.989897 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -11.186 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -113.045497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.045497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.045497 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -32.540 Base-Backbone interact. energy: -1.167 local terms energy: -66.898832 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -101.174872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.174872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.174872 (E_RNA) where: Base-Base interactions energy: -33.567 where: short stacking energy: -27.757 Base-Backbone interact. energy: -0.028 local terms energy: -67.580280 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -99.330599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.330599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.330599 (E_RNA) where: Base-Base interactions energy: -34.472 where: short stacking energy: -24.181 Base-Backbone interact. energy: -0.764 local terms energy: -64.095104 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -86.691071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.691071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.691071 (E_RNA) where: Base-Base interactions energy: -28.722 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.344 local terms energy: -57.624945 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -83.933709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.933709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.933709 (E_RNA) where: Base-Base interactions energy: -34.483 where: short stacking energy: -25.206 Base-Backbone interact. energy: -0.526 local terms energy: -48.924748 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: 3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -254.978814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.978814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.978814 (E_RNA) where: Base-Base interactions energy: -159.599 where: short stacking energy: -74.800 Base-Backbone interact. energy: -0.085 local terms energy: -95.295158 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -255.881165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881165 (E_RNA) where: Base-Base interactions energy: -163.578 where: short stacking energy: -74.905 Base-Backbone interact. energy: 0.256 local terms energy: -92.559734 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -16.036 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -242.887220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.887220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.887220 (E_RNA) where: Base-Base interactions energy: -151.064 where: short stacking energy: -64.024 Base-Backbone interact. energy: -0.056 local terms energy: -91.766914 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -235.873611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.873611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.873611 (E_RNA) where: Base-Base interactions energy: -148.144 where: short stacking energy: -72.139 Base-Backbone interact. energy: -0.033 local terms energy: -87.696580 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -115.945565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.945565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.945565 (E_RNA) where: Base-Base interactions energy: -40.077 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.167 local terms energy: -75.701296 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -9.338 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: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -96.907164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.907164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.907164 (E_RNA) where: Base-Base interactions energy: -32.361 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.101 local terms energy: -64.445068 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -95.219144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.219144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.219144 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -25.657 Base-Backbone interact. energy: -0.189 local terms energy: -54.346371 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: 3.249 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -93.758948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.758948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.758948 (E_RNA) where: Base-Base interactions energy: -34.090 where: short stacking energy: -34.090 Base-Backbone interact. energy: -0.152 local terms energy: -59.516645 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -0.863 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: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -91.619709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.619709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.619709 (E_RNA) where: Base-Base interactions energy: -37.374 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.234 local terms energy: -54.011540 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -77.497069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.497069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.497069 (E_RNA) where: Base-Base interactions energy: -30.123 where: short stacking energy: -19.873 Base-Backbone interact. energy: -0.551 local terms energy: -46.822944 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: 3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -259.581055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.581055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.581055 (E_RNA) where: Base-Base interactions energy: -170.493 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.171 local terms energy: -88.917294 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -10.100 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: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -246.891969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.891969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.891969 (E_RNA) where: Base-Base interactions energy: -152.479 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.072 local terms energy: -94.340190 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -242.574888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.574888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.574888 (E_RNA) where: Base-Base interactions energy: -154.448 where: short stacking energy: -66.269 Base-Backbone interact. energy: -0.013 local terms energy: -88.113560 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -241.589356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.589356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.589356 (E_RNA) where: Base-Base interactions energy: -153.415 where: short stacking energy: -73.996 Base-Backbone interact. energy: -0.080 local terms energy: -88.093695 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -12.334 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -121.754765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.754765 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -40.404 Base-Backbone interact. energy: 0.589 local terms energy: -78.357388 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -9.149 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: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -110.884318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.884318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.884318 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -36.394 Base-Backbone interact. energy: -0.239 local terms energy: -67.228423 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -98.110144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.110144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.110144 (E_RNA) where: Base-Base interactions energy: -31.002 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.045 local terms energy: -67.062845 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -93.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.892808 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.183 local terms energy: -58.592834 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -10.389 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -89.481644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.481644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.481644 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.686 local terms energy: -49.534146 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: 5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -76.842594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.842594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.842594 (E_RNA) where: Base-Base interactions energy: -17.621 where: short stacking energy: -16.061 Base-Backbone interact. energy: -0.438 local terms energy: -58.782831 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -1.289 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -249.214317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.214317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.214317 (E_RNA) where: Base-Base interactions energy: -162.298 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.089 local terms energy: -86.827513 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -243.360614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.360614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.360614 (E_RNA) where: Base-Base interactions energy: -154.485 where: short stacking energy: -70.667 Base-Backbone interact. energy: 1.741 local terms energy: -90.616332 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -231.278904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.278904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.278904 (E_RNA) where: Base-Base interactions energy: -150.602 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.008 local terms energy: -80.668854 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -246.544196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.544196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.544196 (E_RNA) where: Base-Base interactions energy: -160.044 where: short stacking energy: -79.363 Base-Backbone interact. energy: -0.369 local terms energy: -86.132086 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -25.344 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -113.733118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.733118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.733118 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.171 local terms energy: -65.603247 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -9.336 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: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -97.799304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.799304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799304 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -36.555 Base-Backbone interact. energy: -0.375 local terms energy: -58.531244 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -99.695361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.695361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.695361 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -37.020 Base-Backbone interact. energy: -0.142 local terms energy: -60.314727 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -7.975 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -100.050080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.050080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.050080 (E_RNA) where: Base-Base interactions energy: -29.972 where: short stacking energy: -29.972 Base-Backbone interact. energy: -0.364 local terms energy: -69.714014 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -94.583638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.583638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.583638 (E_RNA) where: Base-Base interactions energy: -44.561 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.085 local terms energy: -49.938201 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -85.819139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.819139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.819139 (E_RNA) where: Base-Base interactions energy: -39.241 where: short stacking energy: -27.101 Base-Backbone interact. energy: 0.940 local terms energy: -47.518805 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -255.476753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.476753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.476753 (E_RNA) where: Base-Base interactions energy: -168.143 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.029 local terms energy: -87.305152 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -21.728 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -246.108914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.108914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.108914 (E_RNA) where: Base-Base interactions energy: -158.929 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.033 local terms energy: -87.147405 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -22.512 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: 326 Temperature: 1.000000 Total energy: -237.135766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.135766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.135766 (E_RNA) where: Base-Base interactions energy: -159.427 where: short stacking energy: -68.663 Base-Backbone interact. energy: -0.117 local terms energy: -77.592404 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -238.093200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.093200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.093200 (E_RNA) where: Base-Base interactions energy: -151.717 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.923 local terms energy: -85.452568 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -119.842943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.842943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.842943 (E_RNA) where: Base-Base interactions energy: -59.442 where: short stacking energy: -35.674 Base-Backbone interact. energy: -1.119 local terms energy: -59.282507 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -94.472272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.472272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.472272 (E_RNA) where: Base-Base interactions energy: -34.291 where: short stacking energy: -30.651 Base-Backbone interact. energy: -0.132 local terms energy: -60.048625 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -89.381322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.381322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.381322 (E_RNA) where: Base-Base interactions energy: -32.816 where: short stacking energy: -28.295 Base-Backbone interact. energy: 0.705 local terms energy: -57.269523 where: bonds (distance) C4'-P energy: -9.758 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -9.576 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -97.368248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.368248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.368248 (E_RNA) where: Base-Base interactions energy: -30.465 where: short stacking energy: -30.465 Base-Backbone interact. energy: -0.145 local terms energy: -66.758671 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -86.414580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.414580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.414580 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -22.832 Base-Backbone interact. energy: 0.800 local terms energy: -50.434534 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -86.687065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.687065 (E_RNA) where: Base-Base interactions energy: -25.977 where: short stacking energy: -24.699 Base-Backbone interact. energy: -0.250 local terms energy: -60.459246 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -263.662191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.662191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.662191 (E_RNA) where: Base-Base interactions energy: -168.907 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.454 local terms energy: -94.301158 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -10.632 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -253.956562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.956562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.956562 (E_RNA) where: Base-Base interactions energy: -163.872 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.059 local terms energy: -90.025913 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -241.767189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.767189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.767189 (E_RNA) where: Base-Base interactions energy: -164.110 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.073 local terms energy: -77.584200 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -241.676370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.676370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.676370 (E_RNA) where: Base-Base interactions energy: -158.166 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.020 local terms energy: -83.489868 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -111.385833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.385833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.385833 (E_RNA) where: Base-Base interactions energy: -47.824 where: short stacking energy: -33.759 Base-Backbone interact. energy: -1.578 local terms energy: -61.983721 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -95.603919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603919 (E_RNA) where: Base-Base interactions energy: -37.115 where: short stacking energy: -25.601 Base-Backbone interact. energy: 0.274 local terms energy: -58.762805 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.704 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -94.924237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.924237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.924237 (E_RNA) where: Base-Base interactions energy: -28.981 where: short stacking energy: -23.503 Base-Backbone interact. energy: -0.151 local terms energy: -65.792044 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -96.365573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.365573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.365573 (E_RNA) where: Base-Base interactions energy: -32.166 where: short stacking energy: -31.933 Base-Backbone interact. energy: -0.527 local terms energy: -63.673191 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -96.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.097117 (E_RNA) where: Base-Base interactions energy: -31.710 where: short stacking energy: -31.958 Base-Backbone interact. energy: -0.199 local terms energy: -64.187641 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -79.955461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.955461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.955461 (E_RNA) where: Base-Base interactions energy: -27.098 where: short stacking energy: -20.622 Base-Backbone interact. energy: -0.073 local terms energy: -52.783790 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -6.975 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -257.607963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.607963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.607963 (E_RNA) where: Base-Base interactions energy: -174.018 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.012 local terms energy: -83.577746 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -249.484435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.484435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.484435 (E_RNA) where: Base-Base interactions energy: -166.087 where: short stacking energy: -75.813 Base-Backbone interact. energy: 0.761 local terms energy: -84.158493 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -239.516265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.516265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516265 (E_RNA) where: Base-Base interactions energy: -151.533 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.089 local terms energy: -87.894441 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -235.538706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.538706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.538706 (E_RNA) where: Base-Base interactions energy: -152.994 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.005 local terms energy: -82.539706 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -105.327743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.327743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.327743 (E_RNA) where: Base-Base interactions energy: -45.658 where: short stacking energy: -27.648 Base-Backbone interact. energy: -0.046 local terms energy: -59.623776 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -5.909 flat angles P-C4'-P energy: -11.291 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -114.313057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.313057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.313057 (E_RNA) where: Base-Base interactions energy: -57.047 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.097 local terms energy: -57.168197 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -92.630067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.630067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.630067 (E_RNA) where: Base-Base interactions energy: -33.381 where: short stacking energy: -31.016 Base-Backbone interact. energy: 0.788 local terms energy: -60.037654 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -95.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.510407 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.303 local terms energy: -58.495646 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: 0.509 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -88.042094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.042094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.042094 (E_RNA) where: Base-Base interactions energy: -37.457 where: short stacking energy: -33.868 Base-Backbone interact. energy: -0.314 local terms energy: -50.271906 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -78.835628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.835628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.835628 (E_RNA) where: Base-Base interactions energy: -22.571 where: short stacking energy: -19.862 Base-Backbone interact. energy: -0.215 local terms energy: -56.049574 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -10.214 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -255.198753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.198753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.198753 (E_RNA) where: Base-Base interactions energy: -158.996 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.011 local terms energy: -96.191631 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -23.813 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -246.219790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.219790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.219790 (E_RNA) where: Base-Base interactions energy: -153.305 where: short stacking energy: -73.411 Base-Backbone interact. energy: -0.034 local terms energy: -92.880861 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -14.043 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -252.033159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.033159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.033159 (E_RNA) where: Base-Base interactions energy: -162.481 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.005 local terms energy: -89.546817 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -235.842607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.842607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.842607 (E_RNA) where: Base-Base interactions energy: -157.747 where: short stacking energy: -67.900 Base-Backbone interact. energy: 0.432 local terms energy: -78.527643 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -114.038192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.038192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.038192 (E_RNA) where: Base-Base interactions energy: -41.930 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.014 local terms energy: -72.094842 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -97.982323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.982323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.982323 (E_RNA) where: Base-Base interactions energy: -43.499 where: short stacking energy: -28.907 Base-Backbone interact. energy: -0.255 local terms energy: -54.228547 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -117.352919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.352919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.352919 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -30.505 Base-Backbone interact. energy: -0.453 local terms energy: -55.634326 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: 0.105 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -89.051956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.051956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.051956 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.243 local terms energy: -53.875801 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -89.187797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.187797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.187797 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.302 local terms energy: -57.226487 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -90.634689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.634689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.634689 (E_RNA) where: Base-Base interactions energy: -44.509 where: short stacking energy: -32.981 Base-Backbone interact. energy: -0.339 local terms energy: -45.786697 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -2.636 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -259.909437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.909437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.909437 (E_RNA) where: Base-Base interactions energy: -164.852 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.011 local terms energy: -95.047218 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -25.219 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -251.130190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.130190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.130190 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.043 local terms energy: -92.143284 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -11.771 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -242.390094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.390094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.390094 (E_RNA) where: Base-Base interactions energy: -152.420 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.099 local terms energy: -89.870763 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -227.171670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.171670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.171670 (E_RNA) where: Base-Base interactions energy: -144.090 where: short stacking energy: -63.476 Base-Backbone interact. energy: -0.080 local terms energy: -83.001238 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.811 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -124.458500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.458500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.458500 (E_RNA) where: Base-Base interactions energy: -46.490 where: short stacking energy: -42.457 Base-Backbone interact. energy: -1.001 local terms energy: -76.968180 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -7.850 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -120.767979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.767979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.767979 (E_RNA) where: Base-Base interactions energy: -44.163 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.250 local terms energy: -76.354916 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -126.161201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.161201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.161201 (E_RNA) where: Base-Base interactions energy: -57.640 where: short stacking energy: -44.755 Base-Backbone interact. energy: -0.132 local terms energy: -68.389174 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -11.601 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: 330 Temperature: 1.250000 Total energy: -91.649465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.649465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.649465 (E_RNA) where: Base-Base interactions energy: -34.288 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.393 local terms energy: -56.968591 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -95.826155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.826155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.826155 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -25.882 Base-Backbone interact. energy: -0.269 local terms energy: -52.912352 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: 3.375 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: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -90.840329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.840329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.840329 (E_RNA) where: Base-Base interactions energy: -38.000 where: short stacking energy: -26.759 Base-Backbone interact. energy: -1.152 local terms energy: -51.688367 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -265.930785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.930785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.930785 (E_RNA) where: Base-Base interactions energy: -170.335 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.053 local terms energy: -95.648498 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -239.573373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.573373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.573373 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -70.387 Base-Backbone interact. energy: -0.056 local terms energy: -89.373124 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -21.136 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -241.150982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.150982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.150982 (E_RNA) where: Base-Base interactions energy: -155.573 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.085 local terms energy: -85.493193 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -5.843 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -231.348426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348426 (E_RNA) where: Base-Base interactions energy: -150.258 where: short stacking energy: -63.835 Base-Backbone interact. energy: -0.275 local terms energy: -80.815469 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -109.127988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.127988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.127988 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -39.264 Base-Backbone interact. energy: -0.126 local terms energy: -66.649392 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -127.448441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.448441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.448441 (E_RNA) where: Base-Base interactions energy: -60.618 where: short stacking energy: -42.081 Base-Backbone interact. energy: -0.088 local terms energy: -66.742962 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -105.372702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.372702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.372702 (E_RNA) where: Base-Base interactions energy: -47.653 where: short stacking energy: -36.223 Base-Backbone interact. energy: -0.018 local terms energy: -57.701597 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -5.078 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -100.387865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.387865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.387865 (E_RNA) where: Base-Base interactions energy: -35.425 where: short stacking energy: -24.522 Base-Backbone interact. energy: -0.741 local terms energy: -64.222349 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -107.243410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243410 (E_RNA) where: Base-Base interactions energy: -51.706 where: short stacking energy: -21.037 Base-Backbone interact. energy: -0.525 local terms energy: -55.012246 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -3.183 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -93.607136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.607136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.607136 (E_RNA) where: Base-Base interactions energy: -35.146 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.075 local terms energy: -58.386266 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -2.640 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -244.374327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.374327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.374327 (E_RNA) where: Base-Base interactions energy: -157.786 where: short stacking energy: -65.757 Base-Backbone interact. energy: -0.020 local terms energy: -86.568541 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -257.372346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.372346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.372346 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.000 local terms energy: -87.611363 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -241.119711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.119711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.119711 (E_RNA) where: Base-Base interactions energy: -153.967 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.034 local terms energy: -87.118641 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -229.761747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.761747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.761747 (E_RNA) where: Base-Base interactions energy: -151.049 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.085 local terms energy: -78.627199 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -112.552570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.552570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.552570 (E_RNA) where: Base-Base interactions energy: -44.906 where: short stacking energy: -44.543 Base-Backbone interact. energy: -1.450 local terms energy: -66.195644 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -118.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.996962 (E_RNA) where: Base-Base interactions energy: -53.061 where: short stacking energy: -44.694 Base-Backbone interact. energy: -0.358 local terms energy: -65.577529 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -10.758 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -86.440131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.440131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.440131 (E_RNA) where: Base-Base interactions energy: -31.034 where: short stacking energy: -24.859 Base-Backbone interact. energy: -0.042 local terms energy: -55.363598 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -6.519 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -92.945622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.945622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.945622 (E_RNA) where: Base-Base interactions energy: -29.858 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.085 local terms energy: -63.002143 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -83.138907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.138907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.138907 (E_RNA) where: Base-Base interactions energy: -29.138 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.307 local terms energy: -53.693488 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: 0.012 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: 332 Temperature: 1.350000 Total energy: -79.756257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.756257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.756257 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -23.442 Base-Backbone interact. energy: 0.237 local terms energy: -49.094371 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: 6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -244.351937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.351937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.351937 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -70.205 Base-Backbone interact. energy: -0.002 local terms energy: -84.455113 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -22.870 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -255.257524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.257524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.257524 (E_RNA) where: Base-Base interactions energy: -160.734 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.001 local terms energy: -94.522178 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -24.514 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -246.375565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.375565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.375565 (E_RNA) where: Base-Base interactions energy: -162.294 where: short stacking energy: -72.788 Base-Backbone interact. energy: -0.085 local terms energy: -83.996094 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -238.396427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.396427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.396427 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -74.050 Base-Backbone interact. energy: -0.156 local terms energy: -85.743509 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -111.912659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.912659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.912659 (E_RNA) where: Base-Base interactions energy: -61.550 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.191 local terms energy: -50.172431 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -9.928 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -10.047 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -103.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.024566 (E_RNA) where: Base-Base interactions energy: -39.581 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.111 local terms energy: -63.333410 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -124.183636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.183636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.183636 (E_RNA) where: Base-Base interactions energy: -62.114 where: short stacking energy: -36.033 Base-Backbone interact. energy: -0.247 local terms energy: -61.822523 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -5.503 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -85.316883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.316883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.316883 (E_RNA) where: Base-Base interactions energy: -20.706 where: short stacking energy: -18.366 Base-Backbone interact. energy: -0.613 local terms energy: -63.997494 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -88.192553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.192553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.192553 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.087 local terms energy: -49.065312 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -3.570 flat angles P-C4'-P energy: -9.931 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -78.040659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.040659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.040659 (E_RNA) where: Base-Base interactions energy: -17.503 where: short stacking energy: -17.503 Base-Backbone interact. energy: -0.315 local terms energy: -60.222525 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -10.193 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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -248.604640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.604640 (E_RNA) where: Base-Base interactions energy: -157.600 where: short stacking energy: -73.039 Base-Backbone interact. energy: -0.008 local terms energy: -90.996647 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -236.255824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.255824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.255824 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.004 local terms energy: -79.202391 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -10.540 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -244.706128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.706128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.706128 (E_RNA) where: Base-Base interactions energy: -154.723 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.001 local terms energy: -89.982742 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -241.346857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.346857 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -71.347 Base-Backbone interact. energy: -0.093 local terms energy: -84.499645 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -22.445 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: 334 Temperature: 1.100000 Total energy: -104.247060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.247060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.247060 (E_RNA) where: Base-Base interactions energy: -43.244 where: short stacking energy: -41.512 Base-Backbone interact. energy: -0.205 local terms energy: -60.797756 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -104.325469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.325469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.325469 (E_RNA) where: Base-Base interactions energy: -34.544 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.045 local terms energy: -69.736945 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -111.474727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.474727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.474727 (E_RNA) where: Base-Base interactions energy: -53.100 where: short stacking energy: -48.987 Base-Backbone interact. energy: 0.892 local terms energy: -59.266845 where: bonds (distance) C4'-P energy: -7.760 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -9.516 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -92.634708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.634708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634708 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.120 local terms energy: -56.652176 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -7.466 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -87.689053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.689053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.689053 (E_RNA) where: Base-Base interactions energy: -33.762 where: short stacking energy: -23.341 Base-Backbone interact. energy: -1.042 local terms energy: -52.885269 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: 5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -87.147992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.147992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.147992 (E_RNA) where: Base-Base interactions energy: -31.856 where: short stacking energy: -31.856 Base-Backbone interact. energy: -0.220 local terms energy: -55.072452 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -248.253480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.253480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.253480 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.093 local terms energy: -83.920576 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -251.864284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.864284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.864284 (E_RNA) where: Base-Base interactions energy: -163.727 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.385 local terms energy: -87.752014 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -25.801 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: 335 Temperature: 1.000000 Total energy: -245.118915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.118915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.118915 (E_RNA) where: Base-Base interactions energy: -162.582 where: short stacking energy: -75.438 Base-Backbone interact. energy: 1.731 local terms energy: -84.268148 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -21.599 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: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -240.044338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.044338 (E_RNA) where: Base-Base interactions energy: -148.159 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.002 local terms energy: -91.883889 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -12.058 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: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -115.939843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.939843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.939843 (E_RNA) where: Base-Base interactions energy: -55.012 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.675 local terms energy: -60.252965 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -10.532 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -103.979962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.979962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.979962 (E_RNA) where: Base-Base interactions energy: -37.275 where: short stacking energy: -36.456 Base-Backbone interact. energy: -0.232 local terms energy: -66.472987 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -104.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.164968 (E_RNA) where: Base-Base interactions energy: -42.793 where: short stacking energy: -40.943 Base-Backbone interact. energy: 0.254 local terms energy: -61.625721 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -8.258 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -96.212618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.212618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.212618 (E_RNA) where: Base-Base interactions energy: -37.498 where: short stacking energy: -25.090 Base-Backbone interact. energy: 0.347 local terms energy: -59.061828 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -99.812243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.812243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.812243 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -29.935 Base-Backbone interact. energy: -0.006 local terms energy: -69.871850 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -83.639087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.639087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.639087 (E_RNA) where: Base-Base interactions energy: -32.430 where: short stacking energy: -9.068 Base-Backbone interact. energy: -0.558 local terms energy: -50.650646 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: 5.629 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -248.615700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.615700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.615700 (E_RNA) where: Base-Base interactions energy: -159.208 where: short stacking energy: -76.041 Base-Backbone interact. energy: -0.004 local terms energy: -89.403441 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -248.423153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.423153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.423153 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.308 local terms energy: -84.213202 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -236.990338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.990338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.990338 (E_RNA) where: Base-Base interactions energy: -154.391 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.046 local terms energy: -82.553509 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -21.854 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: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -239.632390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.632390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.632390 (E_RNA) where: Base-Base interactions energy: -151.108 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.001 local terms energy: -88.522928 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -23.841 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -111.509304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.509304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.509304 (E_RNA) where: Base-Base interactions energy: -44.281 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.002 local terms energy: -67.226089 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -105.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.118862 (E_RNA) where: Base-Base interactions energy: -47.888 where: short stacking energy: -43.910 Base-Backbone interact. energy: -0.271 local terms energy: -56.959562 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -102.614338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.614338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.614338 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.033 local terms energy: -65.485264 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -88.259274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.259274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259274 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -24.701 Base-Backbone interact. energy: -1.001 local terms energy: -55.389585 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -97.471961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.471961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.471961 (E_RNA) where: Base-Base interactions energy: -32.812 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.058 local terms energy: -64.602043 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -87.458428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.458428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458428 (E_RNA) where: Base-Base interactions energy: -30.545 where: short stacking energy: -28.818 Base-Backbone interact. energy: 1.609 local terms energy: -58.522650 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -8.382 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: 337 Temperature: 0.900000 Total energy: -249.690829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.690829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.690829 (E_RNA) where: Base-Base interactions energy: -156.154 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.033 local terms energy: -93.503146 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -247.946481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.946481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.946481 (E_RNA) where: Base-Base interactions energy: -160.848 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.030 local terms energy: -87.068456 where: bonds (distance) C4'-P energy: -9.535 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -23.896 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: 337 Temperature: 1.000000 Total energy: -247.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.272197 (E_RNA) where: Base-Base interactions energy: -153.103 where: short stacking energy: -75.247 Base-Backbone interact. energy: -0.028 local terms energy: -94.140921 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -23.591 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: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -247.291516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.291516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.291516 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.003 local terms energy: -88.405158 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -111.961359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.961359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.961359 (E_RNA) where: Base-Base interactions energy: -52.138 where: short stacking energy: -26.075 Base-Backbone interact. energy: -0.188 local terms energy: -59.635796 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -106.204156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.204156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.204156 (E_RNA) where: Base-Base interactions energy: -46.629 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.422 local terms energy: -59.152928 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -96.981902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.981902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.981902 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -16.914 Base-Backbone interact. energy: -0.214 local terms energy: -53.019950 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: 5.391 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -100.660296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.660296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.660296 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -38.099 Base-Backbone interact. energy: -0.009 local terms energy: -62.551971 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -8.254 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -88.532962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.532962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.532962 (E_RNA) where: Base-Base interactions energy: -30.278 where: short stacking energy: -22.956 Base-Backbone interact. energy: -0.489 local terms energy: -57.765945 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: 0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -80.776364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.776364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.776364 (E_RNA) where: Base-Base interactions energy: -35.158 where: short stacking energy: -34.688 Base-Backbone interact. energy: -0.138 local terms energy: -45.480432 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -250.545852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.545852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.545852 (E_RNA) where: Base-Base interactions energy: -164.761 where: short stacking energy: -82.437 Base-Backbone interact. energy: 0.652 local terms energy: -86.436622 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -22.723 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -246.116237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.116237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.116237 (E_RNA) where: Base-Base interactions energy: -160.532 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.088 local terms energy: -85.496341 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -241.650673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.650673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.650673 (E_RNA) where: Base-Base interactions energy: -163.858 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.007 local terms energy: -77.785912 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -20.819 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: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -243.555929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.555929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.555929 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.018 local terms energy: -83.917379 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -119.793054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.793054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.793054 (E_RNA) where: Base-Base interactions energy: -49.401 where: short stacking energy: -46.374 Base-Backbone interact. energy: 0.349 local terms energy: -70.740942 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -99.215912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.215912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.215912 (E_RNA) where: Base-Base interactions energy: -37.817 where: short stacking energy: -37.817 Base-Backbone interact. energy: 0.316 local terms energy: -61.714279 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -101.828895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.828895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.828895 (E_RNA) where: Base-Base interactions energy: -50.454 where: short stacking energy: -31.298 Base-Backbone interact. energy: 0.455 local terms energy: -51.830070 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -8.789 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -100.121394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.121394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.121394 (E_RNA) where: Base-Base interactions energy: -34.324 where: short stacking energy: -24.760 Base-Backbone interact. energy: -0.085 local terms energy: -65.712601 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.592 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -95.412825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.412825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.412825 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -20.534 Base-Backbone interact. energy: 0.209 local terms energy: -55.732411 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -80.911236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.911236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.911236 (E_RNA) where: Base-Base interactions energy: -28.058 where: short stacking energy: -14.786 Base-Backbone interact. energy: -0.222 local terms energy: -52.631089 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: 2.614 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -252.917267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.917267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.917267 (E_RNA) where: Base-Base interactions energy: -164.009 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.012 local terms energy: -88.896649 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.795 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -245.532105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.532105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.532105 (E_RNA) where: Base-Base interactions energy: -162.002 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.066 local terms energy: -83.464501 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -23.107 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -242.085583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.085583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.085583 (E_RNA) where: Base-Base interactions energy: -152.396 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.061 local terms energy: -89.627781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.610 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: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -237.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.804650 (E_RNA) where: Base-Base interactions energy: -162.597 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.085 local terms energy: -75.122444 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -20.690 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -114.494216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.494216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.494216 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.094 local terms energy: -61.139402 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -7.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -114.453700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.453700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.453700 (E_RNA) where: Base-Base interactions energy: -46.867 where: short stacking energy: -37.837 Base-Backbone interact. energy: -0.015 local terms energy: -67.572065 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -97.519861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.519861 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -27.700 Base-Backbone interact. energy: 1.062 local terms energy: -57.380985 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -100.682922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.682922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.682922 (E_RNA) where: Base-Base interactions energy: -39.332 where: short stacking energy: -34.135 Base-Backbone interact. energy: -0.206 local terms energy: -61.145263 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -9.452 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -90.263535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.263535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.263535 (E_RNA) where: Base-Base interactions energy: -32.193 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.063 local terms energy: -58.008059 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -7.171 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -88.546441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.546441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.546441 (E_RNA) where: Base-Base interactions energy: -28.390 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.208 local terms energy: -59.948912 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -3.193 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: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -248.276779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.276779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.276779 (E_RNA) where: Base-Base interactions energy: -164.738 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.161 local terms energy: -83.377653 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -246.767751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.767751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.767751 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.115 local terms energy: -91.533092 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -248.254628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.254628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.254628 (E_RNA) where: Base-Base interactions energy: -156.451 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.191 local terms energy: -91.612358 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -24.275 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -234.093730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.093730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093730 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.014 local terms energy: -85.990789 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -131.542177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.542177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.542177 (E_RNA) where: Base-Base interactions energy: -70.312 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.185 local terms energy: -61.045443 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -118.386572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.386572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.386572 (E_RNA) where: Base-Base interactions energy: -51.802 where: short stacking energy: -35.593 Base-Backbone interact. energy: -0.325 local terms energy: -66.259774 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -122.778298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.778298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.778298 (E_RNA) where: Base-Base interactions energy: -55.983 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.215 local terms energy: -66.579814 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -7.330 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -96.561005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.561005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.561005 (E_RNA) where: Base-Base interactions energy: -40.236 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.877 local terms energy: -55.448051 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -2.375 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -88.784595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.784595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.784595 (E_RNA) where: Base-Base interactions energy: -27.552 where: short stacking energy: -22.847 Base-Backbone interact. energy: 1.662 local terms energy: -62.894735 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -0.871 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -74.439610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.439610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.439610 (E_RNA) where: Base-Base interactions energy: -24.961 where: short stacking energy: -19.757 Base-Backbone interact. energy: -0.151 local terms energy: -49.326999 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -249.060112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.060112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.060112 (E_RNA) where: Base-Base interactions energy: -165.315 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.009 local terms energy: -83.735388 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -249.727919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.727919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.727919 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.762 local terms energy: -86.361854 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -245.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032187 (E_RNA) where: Base-Base interactions energy: -162.081 where: short stacking energy: -68.009 Base-Backbone interact. energy: -0.032 local terms energy: -82.919766 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -236.115144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.115144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.115144 (E_RNA) where: Base-Base interactions energy: -152.041 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.989 local terms energy: -83.084689 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -23.092 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -111.485825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.485825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.485825 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -34.048 Base-Backbone interact. energy: -0.069 local terms energy: -68.084893 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -104.114023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.114023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.114023 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -25.772 Base-Backbone interact. energy: -0.339 local terms energy: -61.719789 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -95.282427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.282427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.282427 (E_RNA) where: Base-Base interactions energy: -41.511 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.029 local terms energy: -53.741905 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -94.464138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.464138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.464138 (E_RNA) where: Base-Base interactions energy: -33.015 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.081 local terms energy: -61.368626 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -81.342134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.342134 (E_RNA) where: Base-Base interactions energy: -31.293 where: short stacking energy: -30.103 Base-Backbone interact. energy: -0.182 local terms energy: -49.866861 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -82.160327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.160327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.160327 (E_RNA) where: Base-Base interactions energy: -26.461 where: short stacking energy: -26.461 Base-Backbone interact. energy: -0.208 local terms energy: -55.490791 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -259.504625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.504625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.504625 (E_RNA) where: Base-Base interactions energy: -174.516 where: short stacking energy: -76.782 Base-Backbone interact. energy: -0.244 local terms energy: -84.744867 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -22.362 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -252.098759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.098759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.098759 (E_RNA) where: Base-Base interactions energy: -155.931 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.305 local terms energy: -95.862436 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -246.438067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.438067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.438067 (E_RNA) where: Base-Base interactions energy: -153.955 where: short stacking energy: -66.528 Base-Backbone interact. energy: 0.649 local terms energy: -93.131758 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -17.206 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -224.885414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.885414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.885414 (E_RNA) where: Base-Base interactions energy: -145.815 where: short stacking energy: -69.281 Base-Backbone interact. energy: -0.012 local terms energy: -79.058228 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -19.451 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -112.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.543764 (E_RNA) where: Base-Base interactions energy: -47.044 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.970 local terms energy: -64.529587 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -101.454247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.454247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.454247 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -23.820 Base-Backbone interact. energy: -0.277 local terms energy: -66.095622 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -8.819 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -126.122046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.122046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.122046 (E_RNA) where: Base-Base interactions energy: -65.032 where: short stacking energy: -41.452 Base-Backbone interact. energy: -0.532 local terms energy: -60.557578 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -4.683 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -103.879178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.879178 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -38.096 Base-Backbone interact. energy: -0.154 local terms energy: -65.575884 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -86.188213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.188213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.188213 (E_RNA) where: Base-Base interactions energy: -25.596 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.197 local terms energy: -60.395360 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -83.604161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.604161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.604161 (E_RNA) where: Base-Base interactions energy: -34.475 where: short stacking energy: -21.064 Base-Backbone interact. energy: 0.131 local terms energy: -49.259912 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: 3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -258.368106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.368106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.368106 (E_RNA) where: Base-Base interactions energy: -175.476 where: short stacking energy: -72.586 Base-Backbone interact. energy: 0.294 local terms energy: -83.185943 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -249.259586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.259586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.259586 (E_RNA) where: Base-Base interactions energy: -158.417 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.130 local terms energy: -90.712829 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -248.373449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.373449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.373449 (E_RNA) where: Base-Base interactions energy: -164.474 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.043 local terms energy: -83.856219 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -156.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.765741 (E_RNA) where: Base-Base interactions energy: -81.469 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.045 local terms energy: -75.251104 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -234.630627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.630627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.630627 (E_RNA) where: Base-Base interactions energy: -152.841 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.112 local terms energy: -81.677578 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -108.113557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.113557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.113557 (E_RNA) where: Base-Base interactions energy: -61.161 where: short stacking energy: -24.436 Base-Backbone interact. energy: -0.361 local terms energy: -46.591405 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -9.378 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: 3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -98.663320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.663320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.663320 (E_RNA) where: Base-Base interactions energy: -42.001 where: short stacking energy: -28.602 Base-Backbone interact. energy: -0.758 local terms energy: -55.903548 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -93.747666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.747666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.747666 (E_RNA) where: Base-Base interactions energy: -28.186 where: short stacking energy: -22.991 Base-Backbone interact. energy: -0.173 local terms energy: -65.389375 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -6.359 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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -83.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.438019 (E_RNA) where: Base-Base interactions energy: -23.276 where: short stacking energy: -23.276 Base-Backbone interact. energy: -0.258 local terms energy: -59.904212 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -86.819963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.819963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.819963 (E_RNA) where: Base-Base interactions energy: -29.068 where: short stacking energy: -29.002 Base-Backbone interact. energy: -0.170 local terms energy: -57.581819 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -252.613009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.613009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.613009 (E_RNA) where: Base-Base interactions energy: -170.524 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.011 local terms energy: -82.077488 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -245.864257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.864257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.864257 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -69.756 Base-Backbone interact. energy: -0.010 local terms energy: -90.881119 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -233.980221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.980221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980221 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.026 local terms energy: -81.456148 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -10.716 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -162.003086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.003086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.003086 (E_RNA) where: Base-Base interactions energy: -90.512 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.161 local terms energy: -71.329716 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -240.005436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.005436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.005436 (E_RNA) where: Base-Base interactions energy: -153.758 where: short stacking energy: -61.083 Base-Backbone interact. energy: -0.085 local terms energy: -86.162471 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -107.906618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.906618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.906618 (E_RNA) where: Base-Base interactions energy: -52.575 where: short stacking energy: -29.336 Base-Backbone interact. energy: 0.187 local terms energy: -55.517877 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: 0.380 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -102.806900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.806900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.806900 (E_RNA) where: Base-Base interactions energy: -40.478 where: short stacking energy: -20.614 Base-Backbone interact. energy: -0.557 local terms energy: -61.771614 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -100.939652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.939652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.939652 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -38.949 Base-Backbone interact. energy: -1.322 local terms energy: -58.254318 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -94.227869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.227869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.227869 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -20.384 Base-Backbone interact. energy: 0.077 local terms energy: -68.330073 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -5.402 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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -76.889392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.889392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.889392 (E_RNA) where: Base-Base interactions energy: -27.764 where: short stacking energy: -24.964 Base-Backbone interact. energy: -0.344 local terms energy: -48.781435 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -261.889846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.889846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.889846 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.002 local terms energy: -91.901431 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -27.632 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -242.989566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.989566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.989566 (E_RNA) where: Base-Base interactions energy: -155.318 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.104 local terms energy: -87.567999 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -17.066 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -247.075336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.075336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.075336 (E_RNA) where: Base-Base interactions energy: -153.649 where: short stacking energy: -73.300 Base-Backbone interact. energy: -0.015 local terms energy: -93.410955 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -236.108854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.108854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.108854 (E_RNA) where: Base-Base interactions energy: -152.776 where: short stacking energy: -65.316 Base-Backbone interact. energy: -0.345 local terms energy: -82.988213 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -11.406 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -160.970021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.970021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.970021 (E_RNA) where: Base-Base interactions energy: -92.384 where: short stacking energy: -52.401 Base-Backbone interact. energy: -0.270 local terms energy: -68.316001 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -15.678 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -101.893956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.893956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.893956 (E_RNA) where: Base-Base interactions energy: -41.291 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.537 local terms energy: -60.065582 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -106.598104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.598104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.598104 (E_RNA) where: Base-Base interactions energy: -49.432 where: short stacking energy: -31.736 Base-Backbone interact. energy: 1.407 local terms energy: -58.572994 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -89.482843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.482843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.482843 (E_RNA) where: Base-Base interactions energy: -40.257 where: short stacking energy: -30.021 Base-Backbone interact. energy: -0.222 local terms energy: -49.003848 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -89.256267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.256267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.256267 (E_RNA) where: Base-Base interactions energy: -24.701 where: short stacking energy: -19.426 Base-Backbone interact. energy: -0.195 local terms energy: -64.360533 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -76.455908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.455908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.455908 (E_RNA) where: Base-Base interactions energy: -26.538 where: short stacking energy: -13.331 Base-Backbone interact. energy: -0.132 local terms energy: -49.785787 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: 1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -259.948798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.948798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.948798 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.016 local terms energy: -85.288006 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -253.085686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.085686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.085686 (E_RNA) where: Base-Base interactions energy: -164.679 where: short stacking energy: -76.495 Base-Backbone interact. energy: -0.009 local terms energy: -88.397440 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -246.567954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.567954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.567954 (E_RNA) where: Base-Base interactions energy: -159.508 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.135 local terms energy: -86.924485 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -14.854 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -230.170546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.170546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.170546 (E_RNA) where: Base-Base interactions energy: -146.623 where: short stacking energy: -66.038 Base-Backbone interact. energy: -0.010 local terms energy: -83.537648 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -139.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.383642 (E_RNA) where: Base-Base interactions energy: -75.604 where: short stacking energy: -41.800 Base-Backbone interact. energy: -1.336 local terms energy: -62.444134 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -112.094977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.094977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.094977 (E_RNA) where: Base-Base interactions energy: -49.545 where: short stacking energy: -25.498 Base-Backbone interact. energy: -1.008 local terms energy: -61.542131 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -97.106502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.106502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.106502 (E_RNA) where: Base-Base interactions energy: -28.916 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.205 local terms energy: -67.985943 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -83.648700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.648700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.648700 (E_RNA) where: Base-Base interactions energy: -26.982 where: short stacking energy: -11.136 Base-Backbone interact. energy: -0.277 local terms energy: -56.390235 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -82.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.020810 (E_RNA) where: Base-Base interactions energy: -24.475 where: short stacking energy: -23.097 Base-Backbone interact. energy: -0.026 local terms energy: -57.519740 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -79.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.765532 (E_RNA) where: Base-Base interactions energy: -19.417 where: short stacking energy: -14.381 Base-Backbone interact. energy: -0.251 local terms energy: -60.096824 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -262.438927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.438927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.438927 (E_RNA) where: Base-Base interactions energy: -170.683 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.013 local terms energy: -91.743064 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -248.135297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.135297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.135297 (E_RNA) where: Base-Base interactions energy: -163.068 where: short stacking energy: -65.565 Base-Backbone interact. energy: -0.614 local terms energy: -84.452699 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -11.503 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -244.641118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.641118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.641118 (E_RNA) where: Base-Base interactions energy: -158.536 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.533 local terms energy: -85.571600 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -23.049 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -231.583499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.583499 (E_RNA) where: Base-Base interactions energy: -146.162 where: short stacking energy: -63.356 Base-Backbone interact. energy: 0.769 local terms energy: -86.190562 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -144.677329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.677329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.677329 (E_RNA) where: Base-Base interactions energy: -73.062 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.161 local terms energy: -71.453685 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -9.388 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -105.706483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.706483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.706483 (E_RNA) where: Base-Base interactions energy: -34.483 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.053 local terms energy: -71.170720 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -7.571 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: 347 Temperature: 1.200000 Total energy: -130.593584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.593584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.593584 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -33.932 Base-Backbone interact. energy: -0.162 local terms energy: -58.265226 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -98.505004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.505004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.505004 (E_RNA) where: Base-Base interactions energy: -34.943 where: short stacking energy: -31.528 Base-Backbone interact. energy: 0.900 local terms energy: -64.461813 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -6.563 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -88.483497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.483497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.483497 (E_RNA) where: Base-Base interactions energy: -39.475 where: short stacking energy: -24.598 Base-Backbone interact. energy: -0.235 local terms energy: -48.773658 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -83.322923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.322923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.322923 (E_RNA) where: Base-Base interactions energy: -26.933 where: short stacking energy: -19.197 Base-Backbone interact. energy: -0.118 local terms energy: -56.271276 where: bonds (distance) C4'-P energy: -8.764 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -4.251 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -280.043047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.043047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.043047 (E_RNA) where: Base-Base interactions energy: -183.613 where: short stacking energy: -83.085 Base-Backbone interact. energy: 0.120 local terms energy: -96.550348 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -27.905 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -258.888795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.888795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.888795 (E_RNA) where: Base-Base interactions energy: -165.906 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.016 local terms energy: -92.966920 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -231.874228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.874228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.874228 (E_RNA) where: Base-Base interactions energy: -145.691 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.031 local terms energy: -86.152985 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -241.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.688376 (E_RNA) where: Base-Base interactions energy: -157.150 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.001 local terms energy: -84.537073 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -148.749866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.749866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.749866 (E_RNA) where: Base-Base interactions energy: -78.764 where: short stacking energy: -29.871 Base-Backbone interact. energy: -0.611 local terms energy: -69.375502 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -112.026228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.026228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.026228 (E_RNA) where: Base-Base interactions energy: -36.747 where: short stacking energy: -35.366 Base-Backbone interact. energy: -0.670 local terms energy: -74.609206 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -9.790 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -119.165053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.165053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.165053 (E_RNA) where: Base-Base interactions energy: -46.135 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.156 local terms energy: -72.873353 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -92.879424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.879424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.879424 (E_RNA) where: Base-Base interactions energy: -39.047 where: short stacking energy: -26.389 Base-Backbone interact. energy: -0.092 local terms energy: -53.740392 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -9.273 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -90.526072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.526072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.526072 (E_RNA) where: Base-Base interactions energy: -46.465 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.226 local terms energy: -43.834855 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -8.024 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -72.633552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.633552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.633552 (E_RNA) where: Base-Base interactions energy: -15.694 where: short stacking energy: -12.686 Base-Backbone interact. energy: -0.288 local terms energy: -56.652432 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -261.282140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.282140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.282140 (E_RNA) where: Base-Base interactions energy: -179.269 where: short stacking energy: -79.148 Base-Backbone interact. energy: 0.683 local terms energy: -82.696828 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -257.151185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.151185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.151185 (E_RNA) where: Base-Base interactions energy: -166.908 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.076 local terms energy: -90.167286 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -27.240 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -233.742287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.742287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.742287 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.010 local terms energy: -75.952257 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -231.455717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455717 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -69.839 Base-Backbone interact. energy: -0.012 local terms energy: -77.767492 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -10.059 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -162.788365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.788365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.788365 (E_RNA) where: Base-Base interactions energy: -82.978 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.192 local terms energy: -79.618228 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -96.810351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.810351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.810351 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.229 local terms energy: -52.325645 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -1.086 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -102.942354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.942354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.942354 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.197 local terms energy: -63.607060 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -2.746 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -93.390988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.390988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.390988 (E_RNA) where: Base-Base interactions energy: -33.567 where: short stacking energy: -33.567 Base-Backbone interact. energy: 0.522 local terms energy: -60.346236 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -101.132029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.132029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.132029 (E_RNA) where: Base-Base interactions energy: -37.521 where: short stacking energy: -33.869 Base-Backbone interact. energy: -1.209 local terms energy: -62.402080 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -92.824927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.824927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.824927 (E_RNA) where: Base-Base interactions energy: -32.774 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.122 local terms energy: -59.928942 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -254.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.831728 (E_RNA) where: Base-Base interactions energy: -168.952 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.161 local terms energy: -85.719105 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -26.300 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: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -260.983056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.983056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.983056 (E_RNA) where: Base-Base interactions energy: -173.867 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.008 local terms energy: -87.107765 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -238.982413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.982413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.982413 (E_RNA) where: Base-Base interactions energy: -153.253 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.109 local terms energy: -85.620364 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -19.669 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -234.781167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.781167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.781167 (E_RNA) where: Base-Base interactions energy: -153.461 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.574 local terms energy: -80.746410 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -19.137 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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -196.743480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.743480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.743480 (E_RNA) where: Base-Base interactions energy: -117.782 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.004 local terms energy: -78.956828 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -18.661 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -103.825524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.825524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.825524 (E_RNA) where: Base-Base interactions energy: -51.124 where: short stacking energy: -23.160 Base-Backbone interact. energy: -0.397 local terms energy: -52.304506 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -13.646 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -103.333831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333831 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -42.989 Base-Backbone interact. energy: -0.020 local terms energy: -60.324916 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -5.197 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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -91.053254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.053254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.053254 (E_RNA) where: Base-Base interactions energy: -35.395 where: short stacking energy: -26.873 Base-Backbone interact. energy: -0.757 local terms energy: -54.901114 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -85.129317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.129317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.129317 (E_RNA) where: Base-Base interactions energy: -31.015 where: short stacking energy: -31.015 Base-Backbone interact. energy: -0.375 local terms energy: -53.738883 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -7.964 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -86.262568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.262568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.262568 (E_RNA) where: Base-Base interactions energy: -26.505 where: short stacking energy: -22.470 Base-Backbone interact. energy: -0.090 local terms energy: -59.667170 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -258.322960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.322960 (E_RNA) where: Base-Base interactions energy: -166.996 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.014 local terms energy: -91.313148 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -252.782679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.782679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.782679 (E_RNA) where: Base-Base interactions energy: -170.068 where: short stacking energy: -77.617 Base-Backbone interact. energy: 0.241 local terms energy: -82.955417 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -251.437350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.437350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.437350 (E_RNA) where: Base-Base interactions energy: -157.199 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.001 local terms energy: -94.237681 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.347 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -237.662813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662813 (E_RNA) where: Base-Base interactions energy: -148.174 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.199 local terms energy: -89.289138 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -182.898907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.898907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.898907 (E_RNA) where: Base-Base interactions energy: -110.446 where: short stacking energy: -51.659 Base-Backbone interact. energy: -0.071 local terms energy: -72.381834 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -13.625 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -101.890195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.890195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890195 (E_RNA) where: Base-Base interactions energy: -35.214 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.423 local terms energy: -66.253315 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -98.126635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.126635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.126635 (E_RNA) where: Base-Base interactions energy: -36.304 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.259 local terms energy: -61.563193 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -111.886220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.886220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.886220 (E_RNA) where: Base-Base interactions energy: -54.585 where: short stacking energy: -41.434 Base-Backbone interact. energy: 1.386 local terms energy: -58.686976 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -85.994676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.994676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.994676 (E_RNA) where: Base-Base interactions energy: -27.183 where: short stacking energy: -20.163 Base-Backbone interact. energy: -0.102 local terms energy: -58.710117 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -78.204794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.204794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.204794 (E_RNA) where: Base-Base interactions energy: -24.360 where: short stacking energy: -18.926 Base-Backbone interact. energy: -0.552 local terms energy: -53.292965 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -256.897339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.897339 (E_RNA) where: Base-Base interactions energy: -159.389 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.019 local terms energy: -97.488980 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -15.471 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -256.056663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.056663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.056663 (E_RNA) where: Base-Base interactions energy: -159.462 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.021 local terms energy: -96.573524 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -11.432 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -251.525634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.525634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.525634 (E_RNA) where: Base-Base interactions energy: -158.033 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.009 local terms energy: -93.483274 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -237.687249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.687249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.687249 (E_RNA) where: Base-Base interactions energy: -150.805 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.169 local terms energy: -86.713390 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -187.832701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.832701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.832701 (E_RNA) where: Base-Base interactions energy: -116.565 where: short stacking energy: -54.589 Base-Backbone interact. energy: -0.635 local terms energy: -70.631835 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -100.820677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.820677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.820677 (E_RNA) where: Base-Base interactions energy: -32.710 where: short stacking energy: -24.431 Base-Backbone interact. energy: -0.133 local terms energy: -67.978273 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -89.502639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.502639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.502639 (E_RNA) where: Base-Base interactions energy: -31.645 where: short stacking energy: -28.397 Base-Backbone interact. energy: -0.147 local terms energy: -57.711462 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -97.668922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.668922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.668922 (E_RNA) where: Base-Base interactions energy: -38.603 where: short stacking energy: -31.633 Base-Backbone interact. energy: -0.188 local terms energy: -58.877621 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -3.709 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -85.684283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.684283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.684283 (E_RNA) where: Base-Base interactions energy: -23.096 where: short stacking energy: -19.580 Base-Backbone interact. energy: -0.091 local terms energy: -62.497082 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -77.999156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.999156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.999156 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -25.594 Base-Backbone interact. energy: 1.203 local terms energy: -51.921012 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -5.908 flat angles P-C4'-P energy: -5.585 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: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -259.533173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.533173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.533173 (E_RNA) where: Base-Base interactions energy: -172.538 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.002 local terms energy: -86.992795 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -257.534487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.534487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.534487 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.001 local terms energy: -96.694421 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -26.205 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: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -249.925280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.925280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.925280 (E_RNA) where: Base-Base interactions energy: -156.311 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.044 local terms energy: -93.570283 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.511 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -244.754904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.754904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.754904 (E_RNA) where: Base-Base interactions energy: -155.882 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.281 local terms energy: -88.591310 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -174.483872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.483872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.483872 (E_RNA) where: Base-Base interactions energy: -100.325 where: short stacking energy: -49.044 Base-Backbone interact. energy: -0.113 local terms energy: -74.046072 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -106.382950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.382950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.382950 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -31.514 Base-Backbone interact. energy: 1.500 local terms energy: -64.078310 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -6.211 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -98.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.159115 (E_RNA) where: Base-Base interactions energy: -40.994 where: short stacking energy: -37.503 Base-Backbone interact. energy: -0.614 local terms energy: -56.551032 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -95.736097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.736097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.736097 (E_RNA) where: Base-Base interactions energy: -32.369 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.294 local terms energy: -63.072973 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -89.156061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.156061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.156061 (E_RNA) where: Base-Base interactions energy: -24.034 where: short stacking energy: -24.034 Base-Backbone interact. energy: -0.008 local terms energy: -65.114745 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -84.500462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.500462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.500462 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -8.126 Base-Backbone interact. energy: -0.120 local terms energy: -46.343741 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: 0.962 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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -254.993684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.993684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.993684 (E_RNA) where: Base-Base interactions energy: -163.081 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.073 local terms energy: -91.839501 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -261.998907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.998907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.998907 (E_RNA) where: Base-Base interactions energy: -172.692 where: short stacking energy: -76.764 Base-Backbone interact. energy: -0.001 local terms energy: -89.305618 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -258.545643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545643 (E_RNA) where: Base-Base interactions energy: -168.030 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.002 local terms energy: -90.513496 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -245.227212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.227212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.227212 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.010 local terms energy: -84.230399 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -26.491 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -167.650040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.650040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.650040 (E_RNA) where: Base-Base interactions energy: -100.955 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.558 local terms energy: -66.136459 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -112.179718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.179718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.179718 (E_RNA) where: Base-Base interactions energy: -36.553 where: short stacking energy: -33.521 Base-Backbone interact. energy: -0.178 local terms energy: -75.448957 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -101.372640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.372640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.372640 (E_RNA) where: Base-Base interactions energy: -37.377 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.149 local terms energy: -63.846482 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -97.770928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.770928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.770928 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.095 local terms energy: -56.266991 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -95.929322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.929322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.929322 (E_RNA) where: Base-Base interactions energy: -34.202 where: short stacking energy: -29.775 Base-Backbone interact. energy: -1.000 local terms energy: -60.727316 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -87.110143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.110143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.110143 (E_RNA) where: Base-Base interactions energy: -36.359 where: short stacking energy: -36.359 Base-Backbone interact. energy: 0.292 local terms energy: -51.043711 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -255.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.716099 (E_RNA) where: Base-Base interactions energy: -168.688 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.145 local terms energy: -86.882397 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -255.531776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.531776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.531776 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.015 local terms energy: -95.162503 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -23.561 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: 355 Temperature: 1.000000 Total energy: -257.894618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.894618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.894618 (E_RNA) where: Base-Base interactions energy: -171.084 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.001 local terms energy: -86.810030 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -241.332377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.332377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.332377 (E_RNA) where: Base-Base interactions energy: -151.757 where: short stacking energy: -67.668 Base-Backbone interact. energy: -0.059 local terms energy: -89.516836 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.748 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: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -175.994034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.994034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.994034 (E_RNA) where: Base-Base interactions energy: -102.548 where: short stacking energy: -49.548 Base-Backbone interact. energy: -0.298 local terms energy: -73.148621 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -106.812602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.812602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.812602 (E_RNA) where: Base-Base interactions energy: -46.525 where: short stacking energy: -33.176 Base-Backbone interact. energy: -0.113 local terms energy: -60.175351 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -90.367895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.367895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.367895 (E_RNA) where: Base-Base interactions energy: -42.362 where: short stacking energy: -23.631 Base-Backbone interact. energy: -0.670 local terms energy: -47.336422 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: 6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -87.493980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.493980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.493980 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.197 local terms energy: -55.046347 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -1.227 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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -88.133780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.133780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.133780 (E_RNA) where: Base-Base interactions energy: -29.874 where: short stacking energy: -21.524 Base-Backbone interact. energy: -0.185 local terms energy: -58.075019 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -79.958919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.958919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.958919 (E_RNA) where: Base-Base interactions energy: -27.349 where: short stacking energy: -27.349 Base-Backbone interact. energy: -0.213 local terms energy: -52.397013 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -13.464 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -267.127431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.127431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.127431 (E_RNA) where: Base-Base interactions energy: -171.114 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.084 local terms energy: -95.929341 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -262.992314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.992314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.992314 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.010 local terms energy: -86.018047 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -245.317496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.317496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.317496 (E_RNA) where: Base-Base interactions energy: -158.609 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.004 local terms energy: -86.704143 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -10.867 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -250.118635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.118635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.118635 (E_RNA) where: Base-Base interactions energy: -161.206 where: short stacking energy: -73.299 Base-Backbone interact. energy: -0.002 local terms energy: -88.910925 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -25.303 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -190.662101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.662101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.662101 (E_RNA) where: Base-Base interactions energy: -108.682 where: short stacking energy: -53.368 Base-Backbone interact. energy: -0.104 local terms energy: -81.876485 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -101.240230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.240230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.240230 (E_RNA) where: Base-Base interactions energy: -43.645 where: short stacking energy: -43.645 Base-Backbone interact. energy: -0.032 local terms energy: -57.563915 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -6.235 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -93.216563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.216563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.216563 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -34.423 Base-Backbone interact. energy: -0.206 local terms energy: -57.909703 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -98.616539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.616539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.616539 (E_RNA) where: Base-Base interactions energy: -38.003 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.378 local terms energy: -60.235107 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -11.598 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -83.259157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.259157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.259157 (E_RNA) where: Base-Base interactions energy: -29.514 where: short stacking energy: -13.415 Base-Backbone interact. energy: -0.110 local terms energy: -53.635276 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: 1.114 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -82.899053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.899053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.899053 (E_RNA) where: Base-Base interactions energy: -24.119 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.033 local terms energy: -58.747784 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -263.632548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.632548 (E_RNA) where: Base-Base interactions energy: -169.861 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.000 local terms energy: -93.771709 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -25.049 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -247.663317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.663317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.663317 (E_RNA) where: Base-Base interactions energy: -165.701 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.014 local terms energy: -81.947604 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -20.801 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -247.632603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.632603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.632603 (E_RNA) where: Base-Base interactions energy: -157.986 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.111 local terms energy: -89.535927 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -12.265 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -248.824146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.824146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.824146 (E_RNA) where: Base-Base interactions energy: -160.658 where: short stacking energy: -74.067 Base-Backbone interact. energy: -0.008 local terms energy: -88.158407 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -161.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.288174 (E_RNA) where: Base-Base interactions energy: -92.691 where: short stacking energy: -49.552 Base-Backbone interact. energy: 0.611 local terms energy: -69.207968 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -107.187317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.187317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.187317 (E_RNA) where: Base-Base interactions energy: -37.946 where: short stacking energy: -34.506 Base-Backbone interact. energy: 0.129 local terms energy: -69.370539 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -99.567364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.567364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.567364 (E_RNA) where: Base-Base interactions energy: -32.867 where: short stacking energy: -28.602 Base-Backbone interact. energy: -0.261 local terms energy: -66.439912 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -8.869 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -92.821567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.821567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.821567 (E_RNA) where: Base-Base interactions energy: -32.437 where: short stacking energy: -32.437 Base-Backbone interact. energy: 0.117 local terms energy: -60.502072 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -11.067 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -81.925675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.925675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.925675 (E_RNA) where: Base-Base interactions energy: -25.730 where: short stacking energy: -17.289 Base-Backbone interact. energy: -0.728 local terms energy: -55.467966 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: 6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -84.774738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.774738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.774738 (E_RNA) where: Base-Base interactions energy: -31.929 where: short stacking energy: -18.663 Base-Backbone interact. energy: -0.010 local terms energy: -52.835693 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -7.869 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: 358 Temperature: 0.900000 Total energy: -258.071295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.071295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071295 (E_RNA) where: Base-Base interactions energy: -167.427 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.002 local terms energy: -90.641740 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -255.221208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.221208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.221208 (E_RNA) where: Base-Base interactions energy: -162.666 where: short stacking energy: -71.302 Base-Backbone interact. energy: -0.000 local terms energy: -92.554402 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.225 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -252.886125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.886125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.886125 (E_RNA) where: Base-Base interactions energy: -164.730 where: short stacking energy: -73.564 Base-Backbone interact. energy: -0.114 local terms energy: -88.042406 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -232.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.620895 (E_RNA) where: Base-Base interactions energy: -157.101 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.215 local terms energy: -75.305143 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -140.696192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.696192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.696192 (E_RNA) where: Base-Base interactions energy: -79.159 where: short stacking energy: -34.368 Base-Backbone interact. energy: -0.294 local terms energy: -61.243344 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -102.439576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.439576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.439576 (E_RNA) where: Base-Base interactions energy: -37.969 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.760 local terms energy: -63.711254 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -2.227 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -99.927734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.927734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.927734 (E_RNA) where: Base-Base interactions energy: -33.831 where: short stacking energy: -33.831 Base-Backbone interact. energy: -1.491 local terms energy: -64.606062 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -84.292500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.292500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.292500 (E_RNA) where: Base-Base interactions energy: -31.299 where: short stacking energy: -31.299 Base-Backbone interact. energy: -0.115 local terms energy: -52.878455 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -2.019 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -85.203472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.203472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.203472 (E_RNA) where: Base-Base interactions energy: -39.773 where: short stacking energy: -26.177 Base-Backbone interact. energy: -0.442 local terms energy: -44.987829 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -91.809319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.809319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.809319 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.204 local terms energy: -51.770568 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -258.981862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.981862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.981862 (E_RNA) where: Base-Base interactions energy: -165.722 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.032 local terms energy: -93.228074 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -23.992 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -258.276970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.276970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.276970 (E_RNA) where: Base-Base interactions energy: -164.699 where: short stacking energy: -78.924 Base-Backbone interact. energy: 0.172 local terms energy: -93.750380 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -250.618365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.618365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.618365 (E_RNA) where: Base-Base interactions energy: -162.872 where: short stacking energy: -72.601 Base-Backbone interact. energy: 0.067 local terms energy: -87.813232 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -239.800135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.800135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.800135 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.005 local terms energy: -82.610543 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -194.734999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.734999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.734999 (E_RNA) where: Base-Base interactions energy: -123.157 where: short stacking energy: -56.785 Base-Backbone interact. energy: 0.704 local terms energy: -72.281735 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -120.511515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.511515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.511515 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -41.700 Base-Backbone interact. energy: -0.096 local terms energy: -65.576069 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -98.770020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.770020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.770020 (E_RNA) where: Base-Base interactions energy: -33.056 where: short stacking energy: -29.855 Base-Backbone interact. energy: -0.434 local terms energy: -65.280164 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -92.999991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.999991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.999991 (E_RNA) where: Base-Base interactions energy: -28.513 where: short stacking energy: -28.032 Base-Backbone interact. energy: 0.096 local terms energy: -64.583800 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -87.477865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.477865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.477865 (E_RNA) where: Base-Base interactions energy: -34.130 where: short stacking energy: -33.433 Base-Backbone interact. energy: 0.175 local terms energy: -53.522417 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -2.995 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -86.019395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.019395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.019395 (E_RNA) where: Base-Base interactions energy: -30.062 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.205 local terms energy: -55.751747 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -259.255407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.255407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.255407 (E_RNA) where: Base-Base interactions energy: -174.245 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.047 local terms energy: -84.963850 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -245.626999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.626999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.626999 (E_RNA) where: Base-Base interactions energy: -160.672 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.304 local terms energy: -84.651554 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -248.446077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.446077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.446077 (E_RNA) where: Base-Base interactions energy: -165.329 where: short stacking energy: -72.091 Base-Backbone interact. energy: -0.019 local terms energy: -83.098969 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -21.660 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -253.030859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.030859 (E_RNA) where: Base-Base interactions energy: -165.985 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.001 local terms energy: -87.044621 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.191 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: 360 Temperature: 1.100000 Total energy: -193.583329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.583329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.583329 (E_RNA) where: Base-Base interactions energy: -124.066 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.139 local terms energy: -69.377815 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -10.166 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: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -100.207434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.207434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.207434 (E_RNA) where: Base-Base interactions energy: -34.814 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.265 local terms energy: -65.128446 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -4.749 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -94.961647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.961647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.961647 (E_RNA) where: Base-Base interactions energy: -35.342 where: short stacking energy: -32.317 Base-Backbone interact. energy: 0.614 local terms energy: -60.232993 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -5.990 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -95.966546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.966546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966546 (E_RNA) where: Base-Base interactions energy: -39.812 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.113 local terms energy: -56.041809 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -90.292264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.292264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.292264 (E_RNA) where: Base-Base interactions energy: -36.753 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.659 local terms energy: -52.880643 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -8.801 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -92.822897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.822897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.822897 (E_RNA) where: Base-Base interactions energy: -27.842 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.477 local terms energy: -64.504118 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -6.146 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -257.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.752992 (E_RNA) where: Base-Base interactions energy: -160.588 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.001 local terms energy: -97.163839 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -250.126334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.126334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.126334 (E_RNA) where: Base-Base interactions energy: -164.072 where: short stacking energy: -74.922 Base-Backbone interact. energy: 0.955 local terms energy: -87.009283 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -235.984535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.984535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.984535 (E_RNA) where: Base-Base interactions energy: -146.645 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.001 local terms energy: -89.338674 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -238.679127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.679127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.679127 (E_RNA) where: Base-Base interactions energy: -159.385 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.112 local terms energy: -79.182454 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -189.528178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.528178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.528178 (E_RNA) where: Base-Base interactions energy: -112.984 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.054 local terms energy: -76.489699 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -98.580932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.580932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.580932 (E_RNA) where: Base-Base interactions energy: -41.112 where: short stacking energy: -31.727 Base-Backbone interact. energy: -0.055 local terms energy: -57.414505 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -5.581 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -100.565903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.565903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.565903 (E_RNA) where: Base-Base interactions energy: -29.856 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.280 local terms energy: -70.430162 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -102.138922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.138922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.138922 (E_RNA) where: Base-Base interactions energy: -41.240 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.148 local terms energy: -60.751345 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -86.569226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.569226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.569226 (E_RNA) where: Base-Base interactions energy: -26.653 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.231 local terms energy: -59.684615 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -0.621 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -79.810516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.810516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.810516 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -30.012 Base-Backbone interact. energy: 1.434 local terms energy: -51.232247 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -260.690529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.690529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.690529 (E_RNA) where: Base-Base interactions energy: -168.283 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.125 local terms energy: -92.282426 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -21.907 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -257.555776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.555776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.555776 (E_RNA) where: Base-Base interactions energy: -168.390 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.109 local terms energy: -89.057056 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -7.591 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: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -244.278844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.278844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.278844 (E_RNA) where: Base-Base interactions energy: -159.933 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.078 local terms energy: -84.267495 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -247.210812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.210812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.210812 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -68.744 Base-Backbone interact. energy: -0.047 local terms energy: -92.491150 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -188.054060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.054060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.054060 (E_RNA) where: Base-Base interactions energy: -109.610 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.275 local terms energy: -78.168805 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -14.049 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -118.075460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.075460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.075460 (E_RNA) where: Base-Base interactions energy: -48.270 where: short stacking energy: -42.018 Base-Backbone interact. energy: -1.078 local terms energy: -68.727435 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -99.131253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.131253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.131253 (E_RNA) where: Base-Base interactions energy: -38.597 where: short stacking energy: -32.119 Base-Backbone interact. energy: -0.129 local terms energy: -60.405336 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -89.335303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.335303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.335303 (E_RNA) where: Base-Base interactions energy: -32.561 where: short stacking energy: -31.482 Base-Backbone interact. energy: 0.589 local terms energy: -57.363395 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.465 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -89.234654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.234654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.234654 (E_RNA) where: Base-Base interactions energy: -26.616 where: short stacking energy: -26.145 Base-Backbone interact. energy: -0.185 local terms energy: -62.434033 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -84.194268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.194268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.194268 (E_RNA) where: Base-Base interactions energy: -30.684 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.345 local terms energy: -53.165232 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: 4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -261.182170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.182170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.182170 (E_RNA) where: Base-Base interactions energy: -166.297 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.002 local terms energy: -94.883195 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -255.473866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.473866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.473866 (E_RNA) where: Base-Base interactions energy: -167.992 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.128 local terms energy: -87.353942 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -10.591 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -257.778456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.778456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.778456 (E_RNA) where: Base-Base interactions energy: -166.056 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.057 local terms energy: -91.665424 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -247.040505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.040505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.040505 (E_RNA) where: Base-Base interactions energy: -161.046 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.001 local terms energy: -85.993314 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -188.187426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.187426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.187426 (E_RNA) where: Base-Base interactions energy: -121.231 where: short stacking energy: -47.699 Base-Backbone interact. energy: 0.426 local terms energy: -67.382014 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -105.316049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.316049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.316049 (E_RNA) where: Base-Base interactions energy: -40.091 where: short stacking energy: -40.091 Base-Backbone interact. energy: -0.120 local terms energy: -65.105514 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -103.550655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.550655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.550655 (E_RNA) where: Base-Base interactions energy: -33.605 where: short stacking energy: -33.568 Base-Backbone interact. energy: -0.299 local terms energy: -69.646877 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -95.056414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.056414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.056414 (E_RNA) where: Base-Base interactions energy: -41.464 where: short stacking energy: -32.300 Base-Backbone interact. energy: 0.863 local terms energy: -54.455438 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -96.460450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.460450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.460450 (E_RNA) where: Base-Base interactions energy: -31.762 where: short stacking energy: -30.286 Base-Backbone interact. energy: 0.560 local terms energy: -65.257815 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -8.383 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -84.293490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.293490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.293490 (E_RNA) where: Base-Base interactions energy: -24.800 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.117 local terms energy: -59.376648 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -257.176478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.176478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.176478 (E_RNA) where: Base-Base interactions energy: -174.690 where: short stacking energy: -75.475 Base-Backbone interact. energy: 0.408 local terms energy: -82.894818 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -25.188 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -256.763105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.763105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.763105 (E_RNA) where: Base-Base interactions energy: -171.718 where: short stacking energy: -77.389 Base-Backbone interact. energy: -0.082 local terms energy: -84.962638 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -247.788006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.788006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.788006 (E_RNA) where: Base-Base interactions energy: -158.554 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.001 local terms energy: -89.233137 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -22.080 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -244.741755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.741755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.741755 (E_RNA) where: Base-Base interactions energy: -161.026 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.043 local terms energy: -83.673380 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -195.817044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.817044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.817044 (E_RNA) where: Base-Base interactions energy: -119.287 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.873 local terms energy: -75.657177 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -12.929 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -105.295892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.295892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.295892 (E_RNA) where: Base-Base interactions energy: -39.532 where: short stacking energy: -29.934 Base-Backbone interact. energy: -1.186 local terms energy: -64.577806 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -92.207840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.207840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.207840 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -32.104 Base-Backbone interact. energy: -0.329 local terms energy: -48.046441 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -2.611 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -94.684829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.684829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.684829 (E_RNA) where: Base-Base interactions energy: -32.192 where: short stacking energy: -32.192 Base-Backbone interact. energy: -0.575 local terms energy: -61.917607 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -106.115602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.115602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.115602 (E_RNA) where: Base-Base interactions energy: -50.927 where: short stacking energy: -39.437 Base-Backbone interact. energy: -0.313 local terms energy: -54.875368 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -74.335277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.335277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.335277 (E_RNA) where: Base-Base interactions energy: -24.817 where: short stacking energy: -24.817 Base-Backbone interact. energy: -0.151 local terms energy: -49.366941 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: 4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -261.902665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.902665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.902665 (E_RNA) where: Base-Base interactions energy: -166.800 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.001 local terms energy: -95.102326 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -251.897809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.897809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.897809 (E_RNA) where: Base-Base interactions energy: -163.416 where: short stacking energy: -79.082 Base-Backbone interact. energy: -0.142 local terms energy: -88.340072 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -251.950940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.950940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.950940 (E_RNA) where: Base-Base interactions energy: -161.884 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.007 local terms energy: -90.060785 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -14.001 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -251.567006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.567006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.567006 (E_RNA) where: Base-Base interactions energy: -166.803 where: short stacking energy: -74.903 Base-Backbone interact. energy: -0.026 local terms energy: -84.738545 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -193.420293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.420293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.420293 (E_RNA) where: Base-Base interactions energy: -118.589 where: short stacking energy: -57.842 Base-Backbone interact. energy: -0.066 local terms energy: -74.764574 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -14.620 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -99.922034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.922034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.922034 (E_RNA) where: Base-Base interactions energy: -41.636 where: short stacking energy: -32.842 Base-Backbone interact. energy: -0.136 local terms energy: -58.149990 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -99.144685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.144685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.144685 (E_RNA) where: Base-Base interactions energy: -41.886 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.186 local terms energy: -57.072982 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -90.617742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.617742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.617742 (E_RNA) where: Base-Base interactions energy: -38.082 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.122 local terms energy: -52.413676 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -88.143696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.143696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.143696 (E_RNA) where: Base-Base interactions energy: -28.771 where: short stacking energy: -26.664 Base-Backbone interact. energy: -0.018 local terms energy: -59.355238 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -11.201 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -87.532372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.532372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.532372 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -20.848 Base-Backbone interact. energy: -0.053 local terms energy: -55.820209 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -246.654584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.654584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.654584 (E_RNA) where: Base-Base interactions energy: -155.752 where: short stacking energy: -73.911 Base-Backbone interact. energy: -0.052 local terms energy: -90.850402 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -259.745042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.745042 (E_RNA) where: Base-Base interactions energy: -164.218 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.102 local terms energy: -95.425335 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -10.059 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -248.849749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.849749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.849749 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -74.494 Base-Backbone interact. energy: -0.026 local terms energy: -84.496897 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -247.573289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.573289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.573289 (E_RNA) where: Base-Base interactions energy: -158.021 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.010 local terms energy: -89.542727 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -197.361186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.361186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.361186 (E_RNA) where: Base-Base interactions energy: -130.482 where: short stacking energy: -50.526 Base-Backbone interact. energy: -0.200 local terms energy: -66.679519 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -13.154 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -121.923455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.923455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.923455 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -37.219 Base-Backbone interact. energy: 1.892 local terms energy: -71.011229 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -5.948 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -105.958166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.958166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.958166 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.179 local terms energy: -69.092375 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -91.471011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.471011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.471011 (E_RNA) where: Base-Base interactions energy: -32.883 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.475 local terms energy: -58.113447 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -96.191709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.191709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191709 (E_RNA) where: Base-Base interactions energy: -33.796 where: short stacking energy: -20.865 Base-Backbone interact. energy: -0.919 local terms energy: -61.476682 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -82.485668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.485668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.485668 (E_RNA) where: Base-Base interactions energy: -25.787 where: short stacking energy: -24.677 Base-Backbone interact. energy: 1.159 local terms energy: -57.857360 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -249.368123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.368123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.368123 (E_RNA) where: Base-Base interactions energy: -161.586 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.517 local terms energy: -87.265129 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -14.521 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -245.733108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.733108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.733108 (E_RNA) where: Base-Base interactions energy: -165.578 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.089 local terms energy: -80.065568 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -20.639 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -238.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.218397 (E_RNA) where: Base-Base interactions energy: -156.385 where: short stacking energy: -70.352 Base-Backbone interact. energy: -0.285 local terms energy: -81.548425 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -17.722 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -243.924889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.924889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.924889 (E_RNA) where: Base-Base interactions energy: -154.415 where: short stacking energy: -73.041 Base-Backbone interact. energy: 0.485 local terms energy: -89.995038 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -180.857843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.857843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.857843 (E_RNA) where: Base-Base interactions energy: -118.689 where: short stacking energy: -44.988 Base-Backbone interact. energy: -0.081 local terms energy: -62.087730 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -106.821312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.821312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.821312 (E_RNA) where: Base-Base interactions energy: -35.151 where: short stacking energy: -26.626 Base-Backbone interact. energy: -1.161 local terms energy: -70.509820 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -107.289404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.289404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.289404 (E_RNA) where: Base-Base interactions energy: -44.772 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.062 local terms energy: -62.455160 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -8.018 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: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -92.052989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.052989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.052989 (E_RNA) where: Base-Base interactions energy: -39.093 where: short stacking energy: -30.880 Base-Backbone interact. energy: -0.369 local terms energy: -52.590521 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -82.879101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.879101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.879101 (E_RNA) where: Base-Base interactions energy: -28.827 where: short stacking energy: -27.950 Base-Backbone interact. energy: -0.235 local terms energy: -53.816949 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: 2.317 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -80.469166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.469166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.469166 (E_RNA) where: Base-Base interactions energy: -29.626 where: short stacking energy: -22.347 Base-Backbone interact. energy: -1.043 local terms energy: -49.799347 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -7.607 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -254.597647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597647 (E_RNA) where: Base-Base interactions energy: -166.053 where: short stacking energy: -73.134 Base-Backbone interact. energy: -0.003 local terms energy: -88.540939 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -256.167502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.167502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.167502 (E_RNA) where: Base-Base interactions energy: -173.748 where: short stacking energy: -73.338 Base-Backbone interact. energy: 0.025 local terms energy: -82.444281 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -254.094437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.094437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.094437 (E_RNA) where: Base-Base interactions energy: -163.297 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.001 local terms energy: -90.795931 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.984 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: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -237.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.299879 (E_RNA) where: Base-Base interactions energy: -160.379 where: short stacking energy: -67.570 Base-Backbone interact. energy: 0.075 local terms energy: -76.995889 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -17.542 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -193.553535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.553535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.553535 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -56.748 Base-Backbone interact. energy: -1.141 local terms energy: -63.741799 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -14.584 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -121.292852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.292852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.292852 (E_RNA) where: Base-Base interactions energy: -59.503 where: short stacking energy: -46.603 Base-Backbone interact. energy: -1.682 local terms energy: -60.108280 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -107.381382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.381382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.381382 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.012 local terms energy: -72.102448 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -8.037 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -106.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.949283 (E_RNA) where: Base-Base interactions energy: -42.365 where: short stacking energy: -24.108 Base-Backbone interact. energy: -0.021 local terms energy: -64.562950 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -95.609803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.609803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.609803 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -20.445 Base-Backbone interact. energy: -0.278 local terms energy: -63.418039 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.907 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -82.435734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.435734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.435734 (E_RNA) where: Base-Base interactions energy: -26.768 where: short stacking energy: -25.337 Base-Backbone interact. energy: -0.053 local terms energy: -55.615001 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: 0.181 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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -254.838441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.838441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.838441 (E_RNA) where: Base-Base interactions energy: -161.751 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.007 local terms energy: -93.081060 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -15.888 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: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -244.230402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.230402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.230402 (E_RNA) where: Base-Base interactions energy: -159.944 where: short stacking energy: -65.443 Base-Backbone interact. energy: -0.057 local terms energy: -84.229898 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -249.637754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.637754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.637754 (E_RNA) where: Base-Base interactions energy: -157.019 where: short stacking energy: -75.874 Base-Backbone interact. energy: -0.001 local terms energy: -92.618010 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -25.593 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -199.374414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.374414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374414 (E_RNA) where: Base-Base interactions energy: -121.852 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.374 local terms energy: -77.148707 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -14.092 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -233.784134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.784134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.784134 (E_RNA) where: Base-Base interactions energy: -161.734 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.138 local terms energy: -71.911869 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -8.623 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -119.289757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.289757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.289757 (E_RNA) where: Base-Base interactions energy: -57.340 where: short stacking energy: -37.160 Base-Backbone interact. energy: -1.177 local terms energy: -60.772235 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -90.662471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.662471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.662471 (E_RNA) where: Base-Base interactions energy: -33.178 where: short stacking energy: -19.183 Base-Backbone interact. energy: -0.306 local terms energy: -57.178618 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -88.963524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.963524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.963524 (E_RNA) where: Base-Base interactions energy: -29.386 where: short stacking energy: -22.619 Base-Backbone interact. energy: -0.315 local terms energy: -59.263162 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -92.832069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.832069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.832069 (E_RNA) where: Base-Base interactions energy: -33.878 where: short stacking energy: -18.515 Base-Backbone interact. energy: 0.313 local terms energy: -59.267191 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -79.282606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.282606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.282606 (E_RNA) where: Base-Base interactions energy: -14.734 where: short stacking energy: -14.507 Base-Backbone interact. energy: -0.235 local terms energy: -64.313807 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -251.960922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.960922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.960922 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -74.225 Base-Backbone interact. energy: -0.342 local terms energy: -81.041820 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -252.782160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.782160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.782160 (E_RNA) where: Base-Base interactions energy: -157.620 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.002 local terms energy: -95.159874 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -249.090188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.090188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.090188 (E_RNA) where: Base-Base interactions energy: -157.006 where: short stacking energy: -74.363 Base-Backbone interact. energy: 0.600 local terms energy: -92.684229 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -24.094 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -212.858551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.858551 (E_RNA) where: Base-Base interactions energy: -131.831 where: short stacking energy: -61.025 Base-Backbone interact. energy: -0.011 local terms energy: -81.016313 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.156 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -207.190808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.190808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.190808 (E_RNA) where: Base-Base interactions energy: -127.737 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.090 local terms energy: -79.363327 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -103.868385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868385 (E_RNA) where: Base-Base interactions energy: -42.313 where: short stacking energy: -30.907 Base-Backbone interact. energy: 0.442 local terms energy: -61.997202 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -99.271163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.271163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.271163 (E_RNA) where: Base-Base interactions energy: -31.928 where: short stacking energy: -22.591 Base-Backbone interact. energy: -0.689 local terms energy: -66.654076 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -6.417 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -90.420048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.420048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.420048 (E_RNA) where: Base-Base interactions energy: -34.431 where: short stacking energy: -26.641 Base-Backbone interact. energy: -0.236 local terms energy: -55.753741 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -88.580750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.580750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.580750 (E_RNA) where: Base-Base interactions energy: -25.163 where: short stacking energy: -20.783 Base-Backbone interact. energy: 0.201 local terms energy: -63.618340 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -12.247 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -88.188035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.188035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.188035 (E_RNA) where: Base-Base interactions energy: -39.492 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.204 local terms energy: -48.491786 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -0.364 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -248.408353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.408353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.408353 (E_RNA) where: Base-Base interactions energy: -165.549 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.006 local terms energy: -82.853005 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -21.728 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -257.824331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.824331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.824331 (E_RNA) where: Base-Base interactions energy: -166.982 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.193 local terms energy: -90.648834 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -22.737 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -241.452579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.452579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.452579 (E_RNA) where: Base-Base interactions energy: -148.141 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.006 local terms energy: -93.306008 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -240.485182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.485182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485182 (E_RNA) where: Base-Base interactions energy: -153.690 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.052 local terms energy: -86.742998 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -22.092 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -204.932160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.932160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.932160 (E_RNA) where: Base-Base interactions energy: -128.391 where: short stacking energy: -57.683 Base-Backbone interact. energy: -0.026 local terms energy: -76.515649 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -116.237050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.237050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.237050 (E_RNA) where: Base-Base interactions energy: -52.549 where: short stacking energy: -40.696 Base-Backbone interact. energy: -0.037 local terms energy: -63.651354 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -97.532814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.532814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.532814 (E_RNA) where: Base-Base interactions energy: -32.703 where: short stacking energy: -31.537 Base-Backbone interact. energy: -0.155 local terms energy: -64.674173 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -6.124 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -94.622128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.622128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.622128 (E_RNA) where: Base-Base interactions energy: -39.525 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.349 local terms energy: -54.748411 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -86.380780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.380780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.380780 (E_RNA) where: Base-Base interactions energy: -35.729 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.365 local terms energy: -50.286976 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: 0.199 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -91.817760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.817760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.817760 (E_RNA) where: Base-Base interactions energy: -29.894 where: short stacking energy: -29.832 Base-Backbone interact. energy: 0.847 local terms energy: -62.771508 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -263.687022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.687022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.687022 (E_RNA) where: Base-Base interactions energy: -174.257 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.126 local terms energy: -89.303570 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -28.568 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -246.410772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.410772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.410772 (E_RNA) where: Base-Base interactions energy: -158.900 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.007 local terms energy: -87.503417 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -251.976088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.976088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.976088 (E_RNA) where: Base-Base interactions energy: -155.094 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.001 local terms energy: -96.880938 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -240.127030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.127030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.127030 (E_RNA) where: Base-Base interactions energy: -152.213 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.042 local terms energy: -87.872815 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -12.313 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: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -197.961212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.961212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.961212 (E_RNA) where: Base-Base interactions energy: -128.798 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.172 local terms energy: -68.991187 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -104.441249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441249 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.638 local terms energy: -60.968417 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -98.056247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.056247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.056247 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -33.765 Base-Backbone interact. energy: -0.209 local terms energy: -57.067400 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -0.873 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: 372 Temperature: 1.250000 Total energy: -105.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.152841 (E_RNA) where: Base-Base interactions energy: -39.153 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.738 local terms energy: -65.261829 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -89.420814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.420814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.420814 (E_RNA) where: Base-Base interactions energy: -30.990 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.212 local terms energy: -58.218459 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -90.452645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.452645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.452645 (E_RNA) where: Base-Base interactions energy: -27.214 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.062 local terms energy: -63.176439 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -262.446673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.446673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.446673 (E_RNA) where: Base-Base interactions energy: -167.343 where: short stacking energy: -79.960 Base-Backbone interact. energy: -0.093 local terms energy: -95.010381 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -10.254 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -248.764188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.764188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.764188 (E_RNA) where: Base-Base interactions energy: -157.492 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.129 local terms energy: -91.143090 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -243.532916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532916 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.002 local terms energy: -85.750438 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -236.916733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.916733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.916733 (E_RNA) where: Base-Base interactions energy: -153.760 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.004 local terms energy: -83.152534 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.315 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -196.210676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.210676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.210676 (E_RNA) where: Base-Base interactions energy: -129.050 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.035 local terms energy: -67.125893 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -110.771999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.771999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.771999 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.206 local terms energy: -62.874821 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -99.378848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.378848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.378848 (E_RNA) where: Base-Base interactions energy: -35.539 where: short stacking energy: -35.539 Base-Backbone interact. energy: -0.127 local terms energy: -63.713576 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -8.685 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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -89.046116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.046116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.046116 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -21.077 Base-Backbone interact. energy: -1.169 local terms energy: -45.273757 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: 2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -92.897454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.897454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.897454 (E_RNA) where: Base-Base interactions energy: -33.838 where: short stacking energy: -32.296 Base-Backbone interact. energy: -0.107 local terms energy: -58.952697 where: bonds (distance) C4'-P energy: -8.121 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -97.591329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.591329 (E_RNA) where: Base-Base interactions energy: -32.226 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.204 local terms energy: -65.161186 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -262.112248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.112248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.112248 (E_RNA) where: Base-Base interactions energy: -163.770 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.394 local terms energy: -97.948083 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -255.694445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.694445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.694445 (E_RNA) where: Base-Base interactions energy: -160.118 where: short stacking energy: -67.466 Base-Backbone interact. energy: -0.540 local terms energy: -95.036327 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -247.237839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.237839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.237839 (E_RNA) where: Base-Base interactions energy: -159.965 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.006 local terms energy: -87.266192 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -237.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.988493 (E_RNA) where: Base-Base interactions energy: -153.695 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.003 local terms energy: -84.290624 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -21.199 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -175.804939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.804939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.804939 (E_RNA) where: Base-Base interactions energy: -111.083 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.352 local terms energy: -64.370019 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -108.476659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.476659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.476659 (E_RNA) where: Base-Base interactions energy: -44.863 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.198 local terms energy: -63.415748 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -112.712937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.712937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.712937 (E_RNA) where: Base-Base interactions energy: -56.601 where: short stacking energy: -33.389 Base-Backbone interact. energy: 0.517 local terms energy: -56.629006 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -1.246 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: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -98.014184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.014184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.014184 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -33.070 Base-Backbone interact. energy: -0.078 local terms energy: -57.309244 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -7.397 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -99.602804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.602804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.602804 (E_RNA) where: Base-Base interactions energy: -44.685 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.035 local terms energy: -54.882490 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -5.311 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -97.770726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.770726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.770726 (E_RNA) where: Base-Base interactions energy: -41.374 where: short stacking energy: -22.351 Base-Backbone interact. energy: -0.540 local terms energy: -55.856487 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: 1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -251.727994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.727994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.727994 (E_RNA) where: Base-Base interactions energy: -158.036 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.054 local terms energy: -93.638187 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -25.257 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -243.275239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.275239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.275239 (E_RNA) where: Base-Base interactions energy: -154.509 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.208 local terms energy: -88.558798 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -20.213 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -247.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.435049 (E_RNA) where: Base-Base interactions energy: -161.837 where: short stacking energy: -75.641 Base-Backbone interact. energy: -0.003 local terms energy: -85.595454 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -238.476866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.476866 (E_RNA) where: Base-Base interactions energy: -157.353 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.090 local terms energy: -81.034053 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -132.249252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.249252 (E_RNA) where: Base-Base interactions energy: -65.357 where: short stacking energy: -29.230 Base-Backbone interact. energy: -0.154 local terms energy: -66.738860 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -106.604167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604167 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -41.307 Base-Backbone interact. energy: -0.060 local terms energy: -59.045361 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -138.088947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.088947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.088947 (E_RNA) where: Base-Base interactions energy: -70.138 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.563 local terms energy: -67.387967 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -6.765 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -92.206063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.206063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.206063 (E_RNA) where: Base-Base interactions energy: -32.576 where: short stacking energy: -29.564 Base-Backbone interact. energy: -0.080 local terms energy: -59.549507 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -100.853117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.853117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.853117 (E_RNA) where: Base-Base interactions energy: -38.636 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.343 local terms energy: -61.874565 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -80.684436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.684436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.684436 (E_RNA) where: Base-Base interactions energy: -32.071 where: short stacking energy: -21.258 Base-Backbone interact. energy: -0.311 local terms energy: -48.302776 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -7.637 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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -256.367142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.367142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.367142 (E_RNA) where: Base-Base interactions energy: -164.696 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.035 local terms energy: -91.636219 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -250.254791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.254791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.254791 (E_RNA) where: Base-Base interactions energy: -164.236 where: short stacking energy: -68.914 Base-Backbone interact. energy: -1.100 local terms energy: -84.919056 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -10.697 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: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -246.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.874587 (E_RNA) where: Base-Base interactions energy: -168.335 where: short stacking energy: -79.592 Base-Backbone interact. energy: -0.026 local terms energy: -78.514164 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -236.842910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.842910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.842910 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.021 local terms energy: -87.095227 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -115.581997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.581997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.581997 (E_RNA) where: Base-Base interactions energy: -44.661 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.153 local terms energy: -70.768343 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -117.083580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.083580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.083580 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -37.551 Base-Backbone interact. energy: 2.575 local terms energy: -67.905532 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -111.838195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.838195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.838195 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -32.216 Base-Backbone interact. energy: -0.152 local terms energy: -60.827816 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -4.397 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -91.488725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.488725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.488725 (E_RNA) where: Base-Base interactions energy: -30.143 where: short stacking energy: -27.195 Base-Backbone interact. energy: 2.089 local terms energy: -63.434736 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -79.312471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.312471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.312471 (E_RNA) where: Base-Base interactions energy: -20.197 where: short stacking energy: -20.197 Base-Backbone interact. energy: -0.128 local terms energy: -58.988024 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -15.753 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -83.805884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.805884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.805884 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -34.816 Base-Backbone interact. energy: 1.107 local terms energy: -49.665817 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -6.204 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -244.534334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.534334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534334 (E_RNA) where: Base-Base interactions energy: -154.711 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.008 local terms energy: -89.815469 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -12.555 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -257.868310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.868310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.868310 (E_RNA) where: Base-Base interactions energy: -169.691 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.012 local terms energy: -88.165383 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -26.084 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -236.802575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.802575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.802575 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.062 local terms energy: -86.627953 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -230.465449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.465449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.465449 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.033 local terms energy: -85.566064 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -21.127 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -107.759218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.759218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.759218 (E_RNA) where: Base-Base interactions energy: -42.444 where: short stacking energy: -41.723 Base-Backbone interact. energy: -0.250 local terms energy: -65.065767 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -111.178066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.178066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.178066 (E_RNA) where: Base-Base interactions energy: -50.011 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.089 local terms energy: -61.078800 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -93.107262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.107262 (E_RNA) where: Base-Base interactions energy: -30.357 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.222 local terms energy: -62.528185 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -85.804496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.804496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.804496 (E_RNA) where: Base-Base interactions energy: -28.519 where: short stacking energy: -23.761 Base-Backbone interact. energy: -0.995 local terms energy: -56.290567 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: 4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -88.480353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.480353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.480353 (E_RNA) where: Base-Base interactions energy: -30.850 where: short stacking energy: -30.850 Base-Backbone interact. energy: -0.036 local terms energy: -57.594766 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -88.283932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.283932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.283932 (E_RNA) where: Base-Base interactions energy: -35.293 where: short stacking energy: -28.870 Base-Backbone interact. energy: 3.972 local terms energy: -56.962767 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -9.493 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -254.441203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.441203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.441203 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -73.363 Base-Backbone interact. energy: -0.047 local terms energy: -86.668552 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -243.777383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.777383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.777383 (E_RNA) where: Base-Base interactions energy: -162.723 where: short stacking energy: -72.966 Base-Backbone interact. energy: -0.442 local terms energy: -80.612857 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -21.316 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -244.418288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.418288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.418288 (E_RNA) where: Base-Base interactions energy: -152.355 where: short stacking energy: -71.143 Base-Backbone interact. energy: -0.005 local terms energy: -92.058371 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -235.648892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.648892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.648892 (E_RNA) where: Base-Base interactions energy: -154.440 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.187 local terms energy: -81.022319 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -139.483080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.483080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.483080 (E_RNA) where: Base-Base interactions energy: -71.052 where: short stacking energy: -51.513 Base-Backbone interact. energy: -0.199 local terms energy: -68.231959 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -146.892864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.892864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.892864 (E_RNA) where: Base-Base interactions energy: -78.722 where: short stacking energy: -37.577 Base-Backbone interact. energy: -0.022 local terms energy: -68.148697 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -99.261652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.261652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.261652 (E_RNA) where: Base-Base interactions energy: -38.646 where: short stacking energy: -30.386 Base-Backbone interact. energy: -0.058 local terms energy: -60.557259 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -8.460 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -95.188400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.188400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.188400 (E_RNA) where: Base-Base interactions energy: -33.646 where: short stacking energy: -33.461 Base-Backbone interact. energy: -0.132 local terms energy: -61.410014 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -112.127411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.127411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.127411 (E_RNA) where: Base-Base interactions energy: -53.409 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.053 local terms energy: -58.665441 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -2.982 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -86.916851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.916851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.916851 (E_RNA) where: Base-Base interactions energy: -27.194 where: short stacking energy: -27.194 Base-Backbone interact. energy: -0.020 local terms energy: -59.702552 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -255.302376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.302376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.302376 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.022 local terms energy: -94.784128 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -253.829464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.829464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.829464 (E_RNA) where: Base-Base interactions energy: -165.068 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.045 local terms energy: -88.716761 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.660 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -247.377699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.377699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.377699 (E_RNA) where: Base-Base interactions energy: -154.694 where: short stacking energy: -68.977 Base-Backbone interact. energy: -0.107 local terms energy: -92.576690 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -230.835121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.835121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.835121 (E_RNA) where: Base-Base interactions energy: -148.127 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.007 local terms energy: -82.701178 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -10.495 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -149.918816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.918816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.918816 (E_RNA) where: Base-Base interactions energy: -80.461 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.260 local terms energy: -69.197375 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -173.160434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.160434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.160434 (E_RNA) where: Base-Base interactions energy: -102.391 where: short stacking energy: -50.761 Base-Backbone interact. energy: 0.359 local terms energy: -71.128052 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -98.751633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.751633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.751633 (E_RNA) where: Base-Base interactions energy: -35.753 where: short stacking energy: -35.753 Base-Backbone interact. energy: -0.123 local terms energy: -62.875592 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -116.176183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.176183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.176183 (E_RNA) where: Base-Base interactions energy: -52.615 where: short stacking energy: -40.550 Base-Backbone interact. energy: 0.324 local terms energy: -63.884811 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -82.983244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.983244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.983244 (E_RNA) where: Base-Base interactions energy: -23.552 where: short stacking energy: -14.756 Base-Backbone interact. energy: -0.148 local terms energy: -59.282898 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: 6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -83.364967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.364967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.364967 (E_RNA) where: Base-Base interactions energy: -42.867 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.246 local terms energy: -40.252657 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -246.119393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.119393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.119393 (E_RNA) where: Base-Base interactions energy: -157.285 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.031 local terms energy: -88.803308 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -21.323 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -253.227091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.227091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.227091 (E_RNA) where: Base-Base interactions energy: -162.279 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.295 local terms energy: -90.653344 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -229.827863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.827863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.827863 (E_RNA) where: Base-Base interactions energy: -144.802 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.051 local terms energy: -84.974535 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -233.358757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.358757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.358757 (E_RNA) where: Base-Base interactions energy: -148.802 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.073 local terms energy: -84.483405 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -156.054871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.054871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.054871 (E_RNA) where: Base-Base interactions energy: -89.123 where: short stacking energy: -40.934 Base-Backbone interact. energy: -0.087 local terms energy: -66.844930 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -160.804452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.804452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.804452 (E_RNA) where: Base-Base interactions energy: -89.275 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.226 local terms energy: -71.303390 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -100.959702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.959702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.959702 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.215 local terms energy: -60.543417 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -88.633026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.633026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.633026 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.151 local terms energy: -56.122989 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -82.349386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.349386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.349386 (E_RNA) where: Base-Base interactions energy: -22.128 where: short stacking energy: -22.128 Base-Backbone interact. energy: -0.551 local terms energy: -59.670843 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -10.902 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -79.176996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.176996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.176996 (E_RNA) where: Base-Base interactions energy: -23.345 where: short stacking energy: -19.772 Base-Backbone interact. energy: -1.477 local terms energy: -54.355011 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: 0.080 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: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -247.615180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.615180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.615180 (E_RNA) where: Base-Base interactions energy: -156.860 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.031 local terms energy: -90.723756 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -11.903 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -248.437467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.437467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.437467 (E_RNA) where: Base-Base interactions energy: -161.498 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.120 local terms energy: -86.819298 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -13.730 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: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -235.174470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.174470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.174470 (E_RNA) where: Base-Base interactions energy: -154.237 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.450 local terms energy: -80.487801 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.159 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -233.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.027615 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.087 local terms energy: -89.808411 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -154.757430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.757430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.757430 (E_RNA) where: Base-Base interactions energy: -89.932 where: short stacking energy: -46.787 Base-Backbone interact. energy: 0.819 local terms energy: -65.644868 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -171.583632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.583632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.583632 (E_RNA) where: Base-Base interactions energy: -106.227 where: short stacking energy: -42.400 Base-Backbone interact. energy: -0.380 local terms energy: -64.976942 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -104.660530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.660530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.660530 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -14.141 Base-Backbone interact. energy: -0.148 local terms energy: -55.709315 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: 1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -105.709248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.709248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.709248 (E_RNA) where: Base-Base interactions energy: -53.062 where: short stacking energy: -39.857 Base-Backbone interact. energy: -0.125 local terms energy: -52.521540 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -79.787229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.787229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.787229 (E_RNA) where: Base-Base interactions energy: -22.137 where: short stacking energy: -22.137 Base-Backbone interact. energy: -1.113 local terms energy: -56.537148 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -83.813628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.813628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.813628 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -17.009 Base-Backbone interact. energy: -0.788 local terms energy: -53.897756 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: 4.054 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: 382 Temperature: 0.900000 Total energy: -264.169784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.169784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.169784 (E_RNA) where: Base-Base interactions energy: -165.763 where: short stacking energy: -66.431 Base-Backbone interact. energy: 0.194 local terms energy: -98.601081 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -15.766 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -252.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.356596 (E_RNA) where: Base-Base interactions energy: -166.256 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.013 local terms energy: -86.087668 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -239.172941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.172941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.172941 (E_RNA) where: Base-Base interactions energy: -151.372 where: short stacking energy: -65.646 Base-Backbone interact. energy: 0.307 local terms energy: -88.108628 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -231.013844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.013844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.013844 (E_RNA) where: Base-Base interactions energy: -143.433 where: short stacking energy: -67.176 Base-Backbone interact. energy: 0.338 local terms energy: -87.918489 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -193.809756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.809756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.809756 (E_RNA) where: Base-Base interactions energy: -121.855 where: short stacking energy: -66.492 Base-Backbone interact. energy: -0.079 local terms energy: -71.875517 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -119.573432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.573432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.573432 (E_RNA) where: Base-Base interactions energy: -51.998 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.750 local terms energy: -66.825913 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -6.394 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -94.602613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.602613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.602613 (E_RNA) where: Base-Base interactions energy: -28.287 where: short stacking energy: -24.567 Base-Backbone interact. energy: -0.193 local terms energy: -66.122698 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -88.341808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.341808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.341808 (E_RNA) where: Base-Base interactions energy: -31.597 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.237 local terms energy: -56.507094 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -3.807 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: 382 Temperature: 1.300000 Total energy: -84.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.271129 (E_RNA) where: Base-Base interactions energy: -21.436 where: short stacking energy: -21.436 Base-Backbone interact. energy: -0.096 local terms energy: -62.739851 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -82.372624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.372624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.372624 (E_RNA) where: Base-Base interactions energy: -27.080 where: short stacking energy: -25.464 Base-Backbone interact. energy: -0.114 local terms energy: -55.178211 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -261.203098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.203098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.203098 (E_RNA) where: Base-Base interactions energy: -169.947 where: short stacking energy: -77.994 Base-Backbone interact. energy: 1.547 local terms energy: -92.802500 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -8.304 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -256.042300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.042300 (E_RNA) where: Base-Base interactions energy: -166.030 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.009 local terms energy: -90.003439 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -239.703300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.703300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.703300 (E_RNA) where: Base-Base interactions energy: -152.595 where: short stacking energy: -72.231 Base-Backbone interact. energy: -0.109 local terms energy: -86.999236 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -237.494911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.494911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.494911 (E_RNA) where: Base-Base interactions energy: -149.806 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.040 local terms energy: -87.648643 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -167.893762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.893762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.893762 (E_RNA) where: Base-Base interactions energy: -93.913 where: short stacking energy: -40.349 Base-Backbone interact. energy: -0.080 local terms energy: -73.900538 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -9.754 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -109.451088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.451088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.451088 (E_RNA) where: Base-Base interactions energy: -44.272 where: short stacking energy: -44.472 Base-Backbone interact. energy: -0.052 local terms energy: -65.127086 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -7.338 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -100.432695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.432695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.432695 (E_RNA) where: Base-Base interactions energy: -38.343 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.985 local terms energy: -61.104598 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -87.152292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.152292 (E_RNA) where: Base-Base interactions energy: -22.088 where: short stacking energy: -21.164 Base-Backbone interact. energy: 0.865 local terms energy: -65.929061 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -85.786043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.786043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.786043 (E_RNA) where: Base-Base interactions energy: -27.170 where: short stacking energy: -16.005 Base-Backbone interact. energy: 0.654 local terms energy: -59.270333 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -79.476384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.476384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.476384 (E_RNA) where: Base-Base interactions energy: -23.399 where: short stacking energy: -21.630 Base-Backbone interact. energy: -0.270 local terms energy: -55.807376 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -247.910127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.910127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.910127 (E_RNA) where: Base-Base interactions energy: -155.375 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.010 local terms energy: -92.524957 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -255.791652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.791652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.791652 (E_RNA) where: Base-Base interactions energy: -172.567 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.001 local terms energy: -83.223730 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -250.724066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.724066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.724066 (E_RNA) where: Base-Base interactions energy: -163.831 where: short stacking energy: -72.344 Base-Backbone interact. energy: 0.793 local terms energy: -87.686091 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -228.669508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.669508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.669508 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.474 local terms energy: -80.942887 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -182.406224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.406224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.406224 (E_RNA) where: Base-Base interactions energy: -112.444 where: short stacking energy: -48.863 Base-Backbone interact. energy: -0.128 local terms energy: -69.834624 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -10.610 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -104.075007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.075007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.075007 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -40.170 Base-Backbone interact. energy: -0.383 local terms energy: -53.945291 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -5.504 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -97.288746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.288746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.288746 (E_RNA) where: Base-Base interactions energy: -40.332 where: short stacking energy: -29.129 Base-Backbone interact. energy: -0.213 local terms energy: -56.744267 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -14.117 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -100.446309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.446309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.446309 (E_RNA) where: Base-Base interactions energy: -43.115 where: short stacking energy: -42.964 Base-Backbone interact. energy: -0.100 local terms energy: -57.231851 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -5.414 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -81.548218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.548218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.548218 (E_RNA) where: Base-Base interactions energy: -26.253 where: short stacking energy: -20.746 Base-Backbone interact. energy: 1.219 local terms energy: -56.513530 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -77.506425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.506425 (E_RNA) where: Base-Base interactions energy: -27.825 where: short stacking energy: -26.480 Base-Backbone interact. energy: 0.991 local terms energy: -50.672085 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -2.465 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -250.353652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.353652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.353652 (E_RNA) where: Base-Base interactions energy: -159.789 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.007 local terms energy: -90.557238 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -23.112 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -250.346963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.346963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.346963 (E_RNA) where: Base-Base interactions energy: -155.829 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.029 local terms energy: -94.487989 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -22.584 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -245.038270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.038270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.038270 (E_RNA) where: Base-Base interactions energy: -157.808 where: short stacking energy: -69.050 Base-Backbone interact. energy: -0.047 local terms energy: -87.183253 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -232.122804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.122804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.122804 (E_RNA) where: Base-Base interactions energy: -141.853 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.005 local terms energy: -90.265286 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -159.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.620279 (E_RNA) where: Base-Base interactions energy: -101.137 where: short stacking energy: -42.953 Base-Backbone interact. energy: -0.123 local terms energy: -58.360408 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -2.215 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -101.188357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.188357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.188357 (E_RNA) where: Base-Base interactions energy: -43.181 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.168 local terms energy: -57.839095 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -97.367581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.367581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.367581 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.216 local terms energy: -62.268395 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -9.240 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: 385 Temperature: 1.250000 Total energy: -97.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.936696 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.090 local terms energy: -55.982378 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -88.254991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.254991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.254991 (E_RNA) where: Base-Base interactions energy: -30.474 where: short stacking energy: -30.443 Base-Backbone interact. energy: 0.191 local terms energy: -57.972174 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -4.537 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -82.958024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.958024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.958024 (E_RNA) where: Base-Base interactions energy: -21.194 where: short stacking energy: -19.949 Base-Backbone interact. energy: -0.196 local terms energy: -61.568044 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -254.062406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.062406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.062406 (E_RNA) where: Base-Base interactions energy: -159.932 where: short stacking energy: -75.843 Base-Backbone interact. energy: -0.041 local terms energy: -94.089209 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -237.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.651516 (E_RNA) where: Base-Base interactions energy: -149.826 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.086 local terms energy: -87.738884 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -243.138548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.138548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.138548 (E_RNA) where: Base-Base interactions energy: -157.764 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.001 local terms energy: -85.372993 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.730 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -237.695809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.695809 (E_RNA) where: Base-Base interactions energy: -154.611 where: short stacking energy: -70.053 Base-Backbone interact. energy: -0.036 local terms energy: -83.048981 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -121.786064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.786064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.786064 (E_RNA) where: Base-Base interactions energy: -55.247 where: short stacking energy: -33.861 Base-Backbone interact. energy: -0.932 local terms energy: -65.606859 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -101.798804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.798804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.798804 (E_RNA) where: Base-Base interactions energy: -33.142 where: short stacking energy: -33.142 Base-Backbone interact. energy: -0.040 local terms energy: -68.617392 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -6.787 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -99.273466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.273466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.273466 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -34.776 Base-Backbone interact. energy: -0.043 local terms energy: -63.362640 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -85.158198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.158198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.158198 (E_RNA) where: Base-Base interactions energy: -24.105 where: short stacking energy: -24.105 Base-Backbone interact. energy: -0.932 local terms energy: -60.120776 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.373 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -88.397294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.397294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.397294 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -32.423 Base-Backbone interact. energy: 3.903 local terms energy: -54.633800 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -79.982138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.982138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.982138 (E_RNA) where: Base-Base interactions energy: -29.595 where: short stacking energy: -18.434 Base-Backbone interact. energy: -0.480 local terms energy: -49.906986 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -259.445435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.445435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.445435 (E_RNA) where: Base-Base interactions energy: -166.388 where: short stacking energy: -74.449 Base-Backbone interact. energy: -0.158 local terms energy: -92.899858 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.901 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -252.129837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.129837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.129837 (E_RNA) where: Base-Base interactions energy: -170.225 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.288 local terms energy: -81.616233 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -235.012211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.012211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.012211 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.030 local terms energy: -88.880008 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -13.591 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -256.062391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.062391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.062391 (E_RNA) where: Base-Base interactions energy: -167.564 where: short stacking energy: -70.477 Base-Backbone interact. energy: -0.001 local terms energy: -88.496990 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -111.064063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.064063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.064063 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -33.644 Base-Backbone interact. energy: -0.330 local terms energy: -65.994428 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -99.438393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.438393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.438393 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.113 local terms energy: -60.284957 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -6.571 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -93.585383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.585383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.585383 (E_RNA) where: Base-Base interactions energy: -35.206 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.160 local terms energy: -58.219030 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -93.668479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.668479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.668479 (E_RNA) where: Base-Base interactions energy: -32.942 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.064 local terms energy: -60.662813 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -86.126540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.126540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.126540 (E_RNA) where: Base-Base interactions energy: -27.809 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.263 local terms energy: -58.054284 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -89.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.640724 (E_RNA) where: Base-Base interactions energy: -25.421 where: short stacking energy: -25.024 Base-Backbone interact. energy: -0.087 local terms energy: -64.132349 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -259.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.107962 (E_RNA) where: Base-Base interactions energy: -164.590 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.018 local terms energy: -94.499534 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -245.566136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.566136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.566136 (E_RNA) where: Base-Base interactions energy: -157.976 where: short stacking energy: -77.912 Base-Backbone interact. energy: 0.751 local terms energy: -88.340930 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -244.140116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.140116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.140116 (E_RNA) where: Base-Base interactions energy: -159.520 where: short stacking energy: -68.100 Base-Backbone interact. energy: -0.023 local terms energy: -84.597808 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -248.170065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.170065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.170065 (E_RNA) where: Base-Base interactions energy: -162.148 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.475 local terms energy: -85.546309 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -116.215645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.215645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215645 (E_RNA) where: Base-Base interactions energy: -55.593 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.033 local terms energy: -60.590083 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -92.503051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.503051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.503051 (E_RNA) where: Base-Base interactions energy: -29.196 where: short stacking energy: -25.751 Base-Backbone interact. energy: 0.067 local terms energy: -63.373460 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -2.709 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -100.905532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.905532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.905532 (E_RNA) where: Base-Base interactions energy: -42.491 where: short stacking energy: -28.176 Base-Backbone interact. energy: -0.428 local terms energy: -57.986777 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -6.659 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: 388 Temperature: 1.250000 Total energy: -81.892041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.892041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.892041 (E_RNA) where: Base-Base interactions energy: -38.483 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.548 local terms energy: -42.861171 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: 5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -98.603715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.603715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.603715 (E_RNA) where: Base-Base interactions energy: -52.289 where: short stacking energy: -21.133 Base-Backbone interact. energy: -0.365 local terms energy: -45.949307 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -1.746 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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -83.642845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.642845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.642845 (E_RNA) where: Base-Base interactions energy: -24.418 where: short stacking energy: -24.134 Base-Backbone interact. energy: -0.120 local terms energy: -59.104659 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -258.544304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.544304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.544304 (E_RNA) where: Base-Base interactions energy: -173.445 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.005 local terms energy: -85.094190 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -11.921 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -246.382029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.382029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.382029 (E_RNA) where: Base-Base interactions energy: -158.776 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.015 local terms energy: -87.590852 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -250.972837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.972837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.972837 (E_RNA) where: Base-Base interactions energy: -166.369 where: short stacking energy: -74.256 Base-Backbone interact. energy: -0.082 local terms energy: -84.521891 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -14.085 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -221.738217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.738217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.738217 (E_RNA) where: Base-Base interactions energy: -136.825 where: short stacking energy: -57.826 Base-Backbone interact. energy: -0.001 local terms energy: -84.911426 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -107.499683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.499683 (E_RNA) where: Base-Base interactions energy: -42.725 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.453 local terms energy: -64.321843 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -104.142014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.142014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.142014 (E_RNA) where: Base-Base interactions energy: -43.025 where: short stacking energy: -38.651 Base-Backbone interact. energy: -0.265 local terms energy: -60.852387 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -12.649 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -111.038647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.038647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.038647 (E_RNA) where: Base-Base interactions energy: -47.893 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.134 local terms energy: -63.011537 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -100.446607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.446607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.446607 (E_RNA) where: Base-Base interactions energy: -40.682 where: short stacking energy: -21.750 Base-Backbone interact. energy: -0.887 local terms energy: -58.877043 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -85.401284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.401284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.401284 (E_RNA) where: Base-Base interactions energy: -22.874 where: short stacking energy: -22.041 Base-Backbone interact. energy: -0.385 local terms energy: -62.141685 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -83.228560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.228560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.228560 (E_RNA) where: Base-Base interactions energy: -36.168 where: short stacking energy: -23.449 Base-Backbone interact. energy: 0.026 local terms energy: -47.086842 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -6.007 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -263.878006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.878006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.878006 (E_RNA) where: Base-Base interactions energy: -164.892 where: short stacking energy: -74.806 Base-Backbone interact. energy: -0.036 local terms energy: -98.949984 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -258.504738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.504738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.504738 (E_RNA) where: Base-Base interactions energy: -170.014 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.026 local terms energy: -88.464724 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -231.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.642725 (E_RNA) where: Base-Base interactions energy: -140.970 where: short stacking energy: -63.458 Base-Backbone interact. energy: -0.084 local terms energy: -90.588669 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -21.562 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: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -249.322863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.322863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.322863 (E_RNA) where: Base-Base interactions energy: -162.822 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.017 local terms energy: -86.484103 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -102.698906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.698906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.698906 (E_RNA) where: Base-Base interactions energy: -36.050 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.528 local terms energy: -66.120224 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -102.882217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.882217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.882217 (E_RNA) where: Base-Base interactions energy: -36.995 where: short stacking energy: -36.800 Base-Backbone interact. energy: -0.184 local terms energy: -65.703131 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -7.262 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: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -97.714283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.714283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.714283 (E_RNA) where: Base-Base interactions energy: -36.354 where: short stacking energy: -31.531 Base-Backbone interact. energy: 0.667 local terms energy: -62.027298 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -9.525 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -99.043399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.043399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.043399 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.179 local terms energy: -60.070516 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -6.288 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -87.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.338952 (E_RNA) where: Base-Base interactions energy: -28.103 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.127 local terms energy: -59.108343 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -89.015056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.015056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.015056 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -23.994 Base-Backbone interact. energy: -0.454 local terms energy: -47.788565 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: 3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -264.414651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414651 (E_RNA) where: Base-Base interactions energy: -168.610 where: short stacking energy: -77.033 Base-Backbone interact. energy: -0.441 local terms energy: -95.363793 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.617 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -258.286836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.286836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.286836 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.089 local terms energy: -87.944205 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -21.219 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -241.985038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.985038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.985038 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -70.585 Base-Backbone interact. energy: -0.029 local terms energy: -86.413207 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.567 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -238.645127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.645127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.645127 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.273 local terms energy: -87.766718 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -25.108 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -129.014648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.014648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.014648 (E_RNA) where: Base-Base interactions energy: -56.081 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.131 local terms energy: -72.802336 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -13.377 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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -115.176830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.176830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.176830 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -47.909 Base-Backbone interact. energy: -0.880 local terms energy: -66.126760 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -8.760 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -101.845854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.845854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.845854 (E_RNA) where: Base-Base interactions energy: -38.675 where: short stacking energy: -34.910 Base-Backbone interact. energy: -0.080 local terms energy: -63.090958 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -86.369000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.369000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.369000 (E_RNA) where: Base-Base interactions energy: -25.359 where: short stacking energy: -13.398 Base-Backbone interact. energy: -0.171 local terms energy: -60.839183 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -92.094421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.094421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.094421 (E_RNA) where: Base-Base interactions energy: -40.732 where: short stacking energy: -33.458 Base-Backbone interact. energy: -0.085 local terms energy: -51.277773 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -4.293 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: 391 Temperature: 1.350000 Total energy: -83.820261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.820261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.820261 (E_RNA) where: Base-Base interactions energy: -30.235 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.159 local terms energy: -53.426436 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -257.508026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508026 (E_RNA) where: Base-Base interactions energy: -160.444 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.015 local terms energy: -97.049199 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -12.848 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -258.224144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.224144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.224144 (E_RNA) where: Base-Base interactions energy: -173.304 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.090 local terms energy: -84.830254 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -9.037 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -240.866087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.866087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.866087 (E_RNA) where: Base-Base interactions energy: -152.700 where: short stacking energy: -72.185 Base-Backbone interact. energy: -0.228 local terms energy: -87.938167 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -12.255 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: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -228.982370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.982370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.982370 (E_RNA) where: Base-Base interactions energy: -149.151 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.116 local terms energy: -79.715798 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -15.597 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -99.892673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.892673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.892673 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -34.720 Base-Backbone interact. energy: -2.620 local terms energy: -59.294857 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -122.936435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.936435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.936435 (E_RNA) where: Base-Base interactions energy: -66.479 where: short stacking energy: -38.447 Base-Backbone interact. energy: -0.074 local terms energy: -56.383320 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -2.518 tors. eta vs tors. theta energy: -4.783 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -100.367998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.367998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.367998 (E_RNA) where: Base-Base interactions energy: -41.418 where: short stacking energy: -31.079 Base-Backbone interact. energy: -0.046 local terms energy: -58.904234 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -107.426741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.426741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.426741 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -22.993 Base-Backbone interact. energy: -0.458 local terms energy: -66.809419 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.594 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -85.814043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.814043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.814043 (E_RNA) where: Base-Base interactions energy: -30.581 where: short stacking energy: -29.874 Base-Backbone interact. energy: -0.131 local terms energy: -55.101930 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -5.526 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -85.472849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.472849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.472849 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -31.081 Base-Backbone interact. energy: -0.922 local terms energy: -50.614247 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -3.021 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -251.856768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.856768 (E_RNA) where: Base-Base interactions energy: -168.696 where: short stacking energy: -73.481 Base-Backbone interact. energy: -0.092 local terms energy: -83.068873 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -248.881891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.881891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.881891 (E_RNA) where: Base-Base interactions energy: -162.334 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.033 local terms energy: -86.514794 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -246.312934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.312934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.312934 (E_RNA) where: Base-Base interactions energy: -160.046 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.181 local terms energy: -86.085828 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -244.703385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.703385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.703385 (E_RNA) where: Base-Base interactions energy: -162.911 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.058 local terms energy: -81.734054 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -119.993326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.993326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.993326 (E_RNA) where: Base-Base interactions energy: -44.493 where: short stacking energy: -44.493 Base-Backbone interact. energy: -0.020 local terms energy: -75.480273 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -16.502 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -105.481712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.481712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.481712 (E_RNA) where: Base-Base interactions energy: -42.532 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.320 local terms energy: -62.630243 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -3.372 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -103.025699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.025699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.025699 (E_RNA) where: Base-Base interactions energy: -37.515 where: short stacking energy: -27.135 Base-Backbone interact. energy: -0.152 local terms energy: -65.358424 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -14.185 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -83.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.925851 (E_RNA) where: Base-Base interactions energy: -31.538 where: short stacking energy: -21.067 Base-Backbone interact. energy: -0.121 local terms energy: -52.266245 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -10.099 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: 4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -87.313439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.313439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.313439 (E_RNA) where: Base-Base interactions energy: -31.253 where: short stacking energy: -30.771 Base-Backbone interact. energy: -0.244 local terms energy: -55.816784 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -86.975260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.975260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.975260 (E_RNA) where: Base-Base interactions energy: -28.443 where: short stacking energy: -28.443 Base-Backbone interact. energy: -0.121 local terms energy: -58.410859 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -1.839 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -256.873017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.873017 (E_RNA) where: Base-Base interactions energy: -168.190 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.442 local terms energy: -88.241120 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -23.943 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -247.545976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.545976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.545976 (E_RNA) where: Base-Base interactions energy: -159.454 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.221 local terms energy: -87.870355 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -23.573 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: 394 Temperature: 1.000000 Total energy: -250.116901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.116901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.116901 (E_RNA) where: Base-Base interactions energy: -162.157 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.097 local terms energy: -87.862933 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -14.066 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: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -239.651761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.651761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.651761 (E_RNA) where: Base-Base interactions energy: -161.312 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.003 local terms energy: -78.336884 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -11.148 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -117.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.255239 (E_RNA) where: Base-Base interactions energy: -47.475 where: short stacking energy: -47.475 Base-Backbone interact. energy: 0.425 local terms energy: -70.205206 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -6.230 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -92.239532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.239532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.239532 (E_RNA) where: Base-Base interactions energy: -42.688 where: short stacking energy: -28.504 Base-Backbone interact. energy: 0.184 local terms energy: -49.735441 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -2.159 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -101.119720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.119720 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.168 local terms energy: -56.185295 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -7.604 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -97.729450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.729450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.729450 (E_RNA) where: Base-Base interactions energy: -32.878 where: short stacking energy: -22.691 Base-Backbone interact. energy: -0.171 local terms energy: -64.679723 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -4.496 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -81.789370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.789370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.789370 (E_RNA) where: Base-Base interactions energy: -27.453 where: short stacking energy: -23.132 Base-Backbone interact. energy: -0.510 local terms energy: -53.826219 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -85.826381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.826381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.826381 (E_RNA) where: Base-Base interactions energy: -22.097 where: short stacking energy: -17.452 Base-Backbone interact. energy: -0.268 local terms energy: -63.461309 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -10.330 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -253.172287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.172287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.172287 (E_RNA) where: Base-Base interactions energy: -162.025 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.018 local terms energy: -91.129341 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -256.775011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.775011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.775011 (E_RNA) where: Base-Base interactions energy: -168.816 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.018 local terms energy: -87.940897 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -256.329873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.329873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.329873 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.004 local terms energy: -89.357194 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.458 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -244.983239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.983239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.983239 (E_RNA) where: Base-Base interactions energy: -161.864 where: short stacking energy: -70.390 Base-Backbone interact. energy: -0.111 local terms energy: -83.008490 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -113.860979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.860979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.860979 (E_RNA) where: Base-Base interactions energy: -50.673 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.350 local terms energy: -62.838066 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -104.866653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.866653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.866653 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -31.442 Base-Backbone interact. energy: -0.098 local terms energy: -57.679567 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -4.007 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: 395 Temperature: 1.200000 Total energy: -88.458369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.458369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.458369 (E_RNA) where: Base-Base interactions energy: -29.405 where: short stacking energy: -16.738 Base-Backbone interact. energy: -0.035 local terms energy: -59.018502 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -1.414 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: 395 Temperature: 1.250000 Total energy: -95.075665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.075665 (E_RNA) where: Base-Base interactions energy: -35.849 where: short stacking energy: -34.115 Base-Backbone interact. energy: -0.011 local terms energy: -59.216167 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -8.761 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -90.264394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.264394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.264394 (E_RNA) where: Base-Base interactions energy: -26.162 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.006 local terms energy: -64.096911 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -10.953 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -85.704668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.704668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.704668 (E_RNA) where: Base-Base interactions energy: -35.255 where: short stacking energy: -25.441 Base-Backbone interact. energy: -0.160 local terms energy: -50.289366 where: bonds (distance) C4'-P energy: -8.887 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -261.290534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.290534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.290534 (E_RNA) where: Base-Base interactions energy: -166.970 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.050 local terms energy: -94.270472 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -259.569998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.569998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.569998 (E_RNA) where: Base-Base interactions energy: -169.709 where: short stacking energy: -77.979 Base-Backbone interact. energy: -0.023 local terms energy: -89.837988 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.511 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -243.355386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.355386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.355386 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.033 local terms energy: -88.145765 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -13.770 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -241.495832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.495832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.495832 (E_RNA) where: Base-Base interactions energy: -158.436 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.090 local terms energy: -82.970287 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -122.123329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.123329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.123329 (E_RNA) where: Base-Base interactions energy: -61.971 where: short stacking energy: -43.354 Base-Backbone interact. energy: -0.342 local terms energy: -59.810255 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -124.137050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.137050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.137050 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -27.368 Base-Backbone interact. energy: 0.260 local terms energy: -58.035415 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -2.757 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -109.598514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.598514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.598514 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -35.214 Base-Backbone interact. energy: 0.614 local terms energy: -66.570947 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -110.737959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.737959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.737959 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -27.418 Base-Backbone interact. energy: 1.691 local terms energy: -65.093413 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -96.926315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.926315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.926315 (E_RNA) where: Base-Base interactions energy: -30.181 where: short stacking energy: -21.329 Base-Backbone interact. energy: -0.979 local terms energy: -65.765777 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -78.509541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.509541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.509541 (E_RNA) where: Base-Base interactions energy: -34.848 where: short stacking energy: -24.037 Base-Backbone interact. energy: 0.611 local terms energy: -44.272940 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -3.288 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -255.628633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.628633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.628633 (E_RNA) where: Base-Base interactions energy: -164.161 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.005 local terms energy: -91.463146 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -27.537 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -259.408728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.408728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.408728 (E_RNA) where: Base-Base interactions energy: -173.271 where: short stacking energy: -78.787 Base-Backbone interact. energy: -0.013 local terms energy: -86.124627 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -250.247180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.247180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.247180 (E_RNA) where: Base-Base interactions energy: -158.004 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.002 local terms energy: -92.241462 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -233.619831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.619831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.619831 (E_RNA) where: Base-Base interactions energy: -153.718 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.448 local terms energy: -79.453920 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -23.679 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: 397 Temperature: 1.100000 Total energy: -109.946214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.946214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.946214 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -23.040 Base-Backbone interact. energy: -0.097 local terms energy: -63.008661 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -6.720 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -115.532795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.532795 (E_RNA) where: Base-Base interactions energy: -50.159 where: short stacking energy: -25.279 Base-Backbone interact. energy: -0.297 local terms energy: -65.076796 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -88.030660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.030660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.030660 (E_RNA) where: Base-Base interactions energy: -33.149 where: short stacking energy: -33.349 Base-Backbone interact. energy: 0.374 local terms energy: -55.255261 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -95.701092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.701092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.701092 (E_RNA) where: Base-Base interactions energy: -29.425 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.572 local terms energy: -65.703438 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -88.433210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.433210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.433210 (E_RNA) where: Base-Base interactions energy: -37.534 where: short stacking energy: -33.004 Base-Backbone interact. energy: -0.160 local terms energy: -50.738271 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: -6.179 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -82.574160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.574160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.574160 (E_RNA) where: Base-Base interactions energy: -37.456 where: short stacking energy: -15.657 Base-Backbone interact. energy: -0.107 local terms energy: -45.010840 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: 2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -260.818639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.818639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.818639 (E_RNA) where: Base-Base interactions energy: -161.605 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.008 local terms energy: -99.205211 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -24.883 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -256.461337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.461337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461337 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -69.795 Base-Backbone interact. energy: -0.063 local terms energy: -93.177306 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -249.075973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.075973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.075973 (E_RNA) where: Base-Base interactions energy: -159.822 where: short stacking energy: -70.327 Base-Backbone interact. energy: -0.012 local terms energy: -89.242214 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -24.651 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -239.788926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.788926 (E_RNA) where: Base-Base interactions energy: -153.353 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.060 local terms energy: -86.375654 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -22.941 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -127.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.111041 (E_RNA) where: Base-Base interactions energy: -59.608 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.812 local terms energy: -66.691233 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -166.639622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.639622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.639622 (E_RNA) where: Base-Base interactions energy: -90.975 where: short stacking energy: -51.480 Base-Backbone interact. energy: -0.089 local terms energy: -75.576219 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -95.174559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.174559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174559 (E_RNA) where: Base-Base interactions energy: -32.497 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.286 local terms energy: -62.392197 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -93.096673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.096673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.096673 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -29.699 Base-Backbone interact. energy: -0.041 local terms energy: -60.198620 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -82.239305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.239305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.239305 (E_RNA) where: Base-Base interactions energy: -22.929 where: short stacking energy: -19.441 Base-Backbone interact. energy: -0.312 local terms energy: -58.998712 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: 3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -90.212363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.212363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.212363 (E_RNA) where: Base-Base interactions energy: -27.882 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.112 local terms energy: -62.218799 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -258.257604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.257604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.257604 (E_RNA) where: Base-Base interactions energy: -168.457 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.008 local terms energy: -89.792554 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -13.145 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -250.035900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.035900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.035900 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.228 local terms energy: -87.495533 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -255.224642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.224642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.224642 (E_RNA) where: Base-Base interactions energy: -162.909 where: short stacking energy: -70.627 Base-Backbone interact. energy: -0.001 local terms energy: -92.315338 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.388 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: 399 Temperature: 1.050000 Total energy: -237.065284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.065284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.065284 (E_RNA) where: Base-Base interactions energy: -153.757 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.020 local terms energy: -83.288036 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -22.689 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -116.831016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.831016 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.392 local terms energy: -67.845250 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -115.271799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.271799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.271799 (E_RNA) where: Base-Base interactions energy: -55.634 where: short stacking energy: -45.102 Base-Backbone interact. energy: -0.177 local terms energy: -59.460996 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -133.860880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.860880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.860880 (E_RNA) where: Base-Base interactions energy: -71.498 where: short stacking energy: -39.134 Base-Backbone interact. energy: -0.557 local terms energy: -61.806170 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -96.867001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.867001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.867001 (E_RNA) where: Base-Base interactions energy: -45.199 where: short stacking energy: -31.419 Base-Backbone interact. energy: 0.396 local terms energy: -52.064585 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -80.882287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.882287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.882287 (E_RNA) where: Base-Base interactions energy: -23.182 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.320 local terms energy: -57.380723 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -83.635209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.635209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.635209 (E_RNA) where: Base-Base interactions energy: -26.556 where: short stacking energy: -23.916 Base-Backbone interact. energy: -0.316 local terms energy: -56.762562 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -1.588 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -259.946588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.946588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.946588 (E_RNA) where: Base-Base interactions energy: -166.169 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.005 local terms energy: -93.772096 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -14.104 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -255.850618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.850618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.850618 (E_RNA) where: Base-Base interactions energy: -167.289 where: short stacking energy: -77.359 Base-Backbone interact. energy: -1.030 local terms energy: -87.531246 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -252.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.015766 (E_RNA) where: Base-Base interactions energy: -168.723 where: short stacking energy: -76.705 Base-Backbone interact. energy: 0.255 local terms energy: -83.547286 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -241.300807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.300807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.300807 (E_RNA) where: Base-Base interactions energy: -159.214 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.015 local terms energy: -82.071510 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -106.387144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.387144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.387144 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -41.646 Base-Backbone interact. energy: -0.229 local terms energy: -60.711795 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -106.414532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.414532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.414532 (E_RNA) where: Base-Base interactions energy: -37.602 where: short stacking energy: -27.461 Base-Backbone interact. energy: -0.262 local terms energy: -68.550834 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -128.099995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.099995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.099995 (E_RNA) where: Base-Base interactions energy: -69.328 where: short stacking energy: -31.751 Base-Backbone interact. energy: -0.150 local terms energy: -58.622267 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -90.951750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.951750 (E_RNA) where: Base-Base interactions energy: -26.605 where: short stacking energy: -16.329 Base-Backbone interact. energy: -0.312 local terms energy: -64.034626 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -91.689296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.689296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.689296 (E_RNA) where: Base-Base interactions energy: -49.965 where: short stacking energy: -21.055 Base-Backbone interact. energy: 1.176 local terms energy: -42.900941 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -6.411 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -87.859608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.859608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.859608 (E_RNA) where: Base-Base interactions energy: -27.424 where: short stacking energy: -25.296 Base-Backbone interact. energy: -0.951 local terms energy: -59.484113 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -261.277471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.277471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.277471 (E_RNA) where: Base-Base interactions energy: -170.128 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.008 local terms energy: -91.141247 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -246.804313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.804313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.804313 (E_RNA) where: Base-Base interactions energy: -161.828 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.007 local terms energy: -84.969122 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -243.221727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.221727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.221727 (E_RNA) where: Base-Base interactions energy: -163.407 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.023 local terms energy: -79.791411 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -19.938 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -237.295887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.295887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.295887 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.012 local terms energy: -81.968950 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -23.342 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -115.273677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.273677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.273677 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.761 local terms energy: -68.338616 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -111.566795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.566795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.566795 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -32.154 Base-Backbone interact. energy: 0.163 local terms energy: -61.072976 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -97.022772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.022772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.022772 (E_RNA) where: Base-Base interactions energy: -36.984 where: short stacking energy: -31.243 Base-Backbone interact. energy: -0.571 local terms energy: -59.468137 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -86.647363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.647363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.647363 (E_RNA) where: Base-Base interactions energy: -40.558 where: short stacking energy: -22.574 Base-Backbone interact. energy: -0.203 local terms energy: -45.886294 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -2.889 tors. eta vs tors. theta energy: -0.386 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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -87.595000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.595000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.595000 (E_RNA) where: Base-Base interactions energy: -35.948 where: short stacking energy: -25.365 Base-Backbone interact. energy: -0.221 local terms energy: -51.425309 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: 3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -90.580277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.580277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.580277 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -30.013 Base-Backbone interact. energy: -0.237 local terms energy: -59.240849 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: 0.239 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -253.985716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.985716 (E_RNA) where: Base-Base interactions energy: -160.126 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.003 local terms energy: -93.857322 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -253.146704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.146704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.146704 (E_RNA) where: Base-Base interactions energy: -159.791 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.731 local terms energy: -92.624592 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -233.754529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.754529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.754529 (E_RNA) where: Base-Base interactions energy: -143.700 where: short stacking energy: -71.338 Base-Backbone interact. energy: -0.011 local terms energy: -90.043634 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -231.456547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.456547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.456547 (E_RNA) where: Base-Base interactions energy: -146.384 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.052 local terms energy: -85.020737 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -20.324 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -116.966853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.966853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.966853 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.148 local terms energy: -69.706391 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -107.109034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109034 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.024 local terms energy: -65.989582 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -104.041042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.041042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.041042 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.171 local terms energy: -59.546970 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -115.185754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.185754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.185754 (E_RNA) where: Base-Base interactions energy: -51.160 where: short stacking energy: -32.277 Base-Backbone interact. energy: -0.033 local terms energy: -63.992971 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -94.344918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.344918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.344918 (E_RNA) where: Base-Base interactions energy: -35.945 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.184 local terms energy: -58.216227 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -9.364 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -86.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.385986 (E_RNA) where: Base-Base interactions energy: -32.600 where: short stacking energy: -17.228 Base-Backbone interact. energy: -0.807 local terms energy: -52.978973 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: 9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -254.083528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.083528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.083528 (E_RNA) where: Base-Base interactions energy: -162.838 where: short stacking energy: -63.131 Base-Backbone interact. energy: -0.006 local terms energy: -91.240070 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -12.293 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -255.894766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.894766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.894766 (E_RNA) where: Base-Base interactions energy: -162.594 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.010 local terms energy: -93.290783 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -13.505 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: 403 Temperature: 1.000000 Total energy: -244.365454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.365454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.365454 (E_RNA) where: Base-Base interactions energy: -161.771 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.051 local terms energy: -82.543265 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -227.195370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.195370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.195370 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.327 local terms energy: -84.945118 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -147.033091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.033091 (E_RNA) where: Base-Base interactions energy: -81.316 where: short stacking energy: -51.723 Base-Backbone interact. energy: -0.930 local terms energy: -64.787207 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -8.716 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -117.185862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.185862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.185862 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.168 local terms energy: -58.925842 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -12.353 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -107.100483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.100483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.100483 (E_RNA) where: Base-Base interactions energy: -42.712 where: short stacking energy: -42.712 Base-Backbone interact. energy: -0.104 local terms energy: -64.284771 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -112.832586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.832586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.832586 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.118 local terms energy: -71.468614 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -88.805878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.805878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.805878 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -30.416 Base-Backbone interact. energy: -0.387 local terms energy: -52.901184 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -84.827628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.827628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.827628 (E_RNA) where: Base-Base interactions energy: -31.306 where: short stacking energy: -16.785 Base-Backbone interact. energy: -0.137 local terms energy: -53.384496 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -260.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.680619 (E_RNA) where: Base-Base interactions energy: -173.260 where: short stacking energy: -81.320 Base-Backbone interact. energy: -0.007 local terms energy: -87.413061 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -258.915589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.915589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.915589 (E_RNA) where: Base-Base interactions energy: -170.607 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.003 local terms energy: -88.306009 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -25.292 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -247.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.204398 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.057 local terms energy: -90.617211 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -22.097 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: 404 Temperature: 1.050000 Total energy: -228.145885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.145885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.145885 (E_RNA) where: Base-Base interactions energy: -150.841 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.022 local terms energy: -77.283330 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -16.503 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -151.889677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.889677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.889677 (E_RNA) where: Base-Base interactions energy: -87.988 where: short stacking energy: -47.522 Base-Backbone interact. energy: 0.011 local terms energy: -63.912295 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -118.690121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690121 (E_RNA) where: Base-Base interactions energy: -49.277 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.538 local terms energy: -68.874328 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -104.979865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.979865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.979865 (E_RNA) where: Base-Base interactions energy: -36.247 where: short stacking energy: -36.030 Base-Backbone interact. energy: -0.041 local terms energy: -68.691789 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -9.455 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -93.368962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.368962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.368962 (E_RNA) where: Base-Base interactions energy: -39.422 where: short stacking energy: -18.265 Base-Backbone interact. energy: -0.102 local terms energy: -53.845424 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -89.758425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.758425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.758425 (E_RNA) where: Base-Base interactions energy: -25.259 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.107 local terms energy: -64.391708 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.306 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -87.516420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.516420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.516420 (E_RNA) where: Base-Base interactions energy: -35.669 where: short stacking energy: -31.007 Base-Backbone interact. energy: -0.215 local terms energy: -51.632180 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -261.283242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.283242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.283242 (E_RNA) where: Base-Base interactions energy: -174.307 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.003 local terms energy: -86.973272 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -26.362 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -250.259071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.259071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.259071 (E_RNA) where: Base-Base interactions energy: -162.016 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.125 local terms energy: -88.118606 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -25.992 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -256.924330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.924330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.924330 (E_RNA) where: Base-Base interactions energy: -166.458 where: short stacking energy: -73.825 Base-Backbone interact. energy: -0.001 local terms energy: -90.464802 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -233.865896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.865896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.865896 (E_RNA) where: Base-Base interactions energy: -153.016 where: short stacking energy: -65.605 Base-Backbone interact. energy: -0.030 local terms energy: -80.819678 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -112.621986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.621986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.621986 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -35.777 Base-Backbone interact. energy: -0.015 local terms energy: -51.665801 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: 0.207 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -117.318149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.318149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.318149 (E_RNA) where: Base-Base interactions energy: -57.080 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.294 local terms energy: -59.944103 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -91.065760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.065760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.065760 (E_RNA) where: Base-Base interactions energy: -37.036 where: short stacking energy: -18.361 Base-Backbone interact. energy: -0.096 local terms energy: -53.934524 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -96.577681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.577681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.577681 (E_RNA) where: Base-Base interactions energy: -36.923 where: short stacking energy: -22.056 Base-Backbone interact. energy: -0.311 local terms energy: -59.344255 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -6.219 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: 405 Temperature: 1.300000 Total energy: -80.876199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.876199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.876199 (E_RNA) where: Base-Base interactions energy: -21.690 where: short stacking energy: -21.781 Base-Backbone interact. energy: -0.267 local terms energy: -58.919710 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -82.075218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.075218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.075218 (E_RNA) where: Base-Base interactions energy: -20.954 where: short stacking energy: -20.201 Base-Backbone interact. energy: -0.281 local terms energy: -60.840384 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -263.259683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.259683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.259683 (E_RNA) where: Base-Base interactions energy: -173.675 where: short stacking energy: -74.444 Base-Backbone interact. energy: 0.171 local terms energy: -89.755670 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.445 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -251.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.771565 (E_RNA) where: Base-Base interactions energy: -165.655 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.007 local terms energy: -86.110161 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -8.902 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -255.215480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215480 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -75.236 Base-Backbone interact. energy: 0.355 local terms energy: -86.086359 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -238.197036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.197036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197036 (E_RNA) where: Base-Base interactions energy: -154.486 where: short stacking energy: -68.704 Base-Backbone interact. energy: -0.008 local terms energy: -83.702902 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -11.842 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -122.128611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.128611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.128611 (E_RNA) where: Base-Base interactions energy: -54.437 where: short stacking energy: -46.883 Base-Backbone interact. energy: -0.010 local terms energy: -67.681981 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -96.310957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.310957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.310957 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.845 local terms energy: -56.339001 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -99.951405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.951405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.951405 (E_RNA) where: Base-Base interactions energy: -29.674 where: short stacking energy: -29.674 Base-Backbone interact. energy: -0.094 local terms energy: -70.183335 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -94.655176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.655176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.655176 (E_RNA) where: Base-Base interactions energy: -36.665 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.102 local terms energy: -57.888399 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -6.144 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -84.270023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.270023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.270023 (E_RNA) where: Base-Base interactions energy: -31.904 where: short stacking energy: -23.335 Base-Backbone interact. energy: -0.938 local terms energy: -51.427930 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: 2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -84.333391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.333391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.333391 (E_RNA) where: Base-Base interactions energy: -31.698 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.289 local terms energy: -52.347201 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -257.341812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.341812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.341812 (E_RNA) where: Base-Base interactions energy: -169.574 where: short stacking energy: -75.586 Base-Backbone interact. energy: -0.002 local terms energy: -87.765930 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -25.217 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -251.914022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.914022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.914022 (E_RNA) where: Base-Base interactions energy: -166.170 where: short stacking energy: -69.831 Base-Backbone interact. energy: -0.644 local terms energy: -85.099923 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -9.893 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -245.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.386250 (E_RNA) where: Base-Base interactions energy: -151.373 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.188 local terms energy: -93.825076 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.703 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -240.278788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.278788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.278788 (E_RNA) where: Base-Base interactions energy: -152.258 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.003 local terms energy: -88.017544 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.563 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -113.434747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.434747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.434747 (E_RNA) where: Base-Base interactions energy: -41.797 where: short stacking energy: -37.260 Base-Backbone interact. energy: -0.111 local terms energy: -71.527064 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -112.446327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.446327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.446327 (E_RNA) where: Base-Base interactions energy: -39.342 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.005 local terms energy: -73.099774 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -107.867475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.867475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.867475 (E_RNA) where: Base-Base interactions energy: -52.638 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.245 local terms energy: -54.984154 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -6.412 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -102.058505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.058505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.058505 (E_RNA) where: Base-Base interactions energy: -45.980 where: short stacking energy: -35.835 Base-Backbone interact. energy: 0.183 local terms energy: -56.261501 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -83.821173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.821173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.821173 (E_RNA) where: Base-Base interactions energy: -33.122 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.031 local terms energy: -50.668913 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -3.275 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: 407 Temperature: 1.350000 Total energy: -75.105950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.105950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.105950 (E_RNA) where: Base-Base interactions energy: -22.622 where: short stacking energy: -22.622 Base-Backbone interact. energy: -1.917 local terms energy: -50.566653 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -257.885621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.885621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885621 (E_RNA) where: Base-Base interactions energy: -164.166 where: short stacking energy: -79.567 Base-Backbone interact. energy: 0.565 local terms energy: -94.284573 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.424 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -251.573868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.573868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573868 (E_RNA) where: Base-Base interactions energy: -159.532 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.015 local terms energy: -92.026575 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -250.343414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.343414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.343414 (E_RNA) where: Base-Base interactions energy: -165.756 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.046 local terms energy: -84.541579 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.841 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -238.784274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.784274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.784274 (E_RNA) where: Base-Base interactions energy: -149.463 where: short stacking energy: -62.643 Base-Backbone interact. energy: -0.004 local terms energy: -89.316435 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.796 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -134.293265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.293265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.293265 (E_RNA) where: Base-Base interactions energy: -62.120 where: short stacking energy: -48.333 Base-Backbone interact. energy: 1.586 local terms energy: -73.759369 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -113.325959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.325959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.325959 (E_RNA) where: Base-Base interactions energy: -46.769 where: short stacking energy: -41.905 Base-Backbone interact. energy: -0.007 local terms energy: -66.550682 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -98.373296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.373296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.373296 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -29.767 Base-Backbone interact. energy: 0.485 local terms energy: -60.732772 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -106.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.196896 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -32.709 Base-Backbone interact. energy: -0.142 local terms energy: -56.191803 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -87.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.153186 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -25.374 Base-Backbone interact. energy: -0.839 local terms energy: -53.682692 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -85.028210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.028210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.028210 (E_RNA) where: Base-Base interactions energy: -32.637 where: short stacking energy: -29.460 Base-Backbone interact. energy: 2.441 local terms energy: -54.832523 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -3.685 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -256.308331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.308331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.308331 (E_RNA) where: Base-Base interactions energy: -164.459 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.001 local terms energy: -91.848426 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.509 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -255.205838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.205838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.205838 (E_RNA) where: Base-Base interactions energy: -168.285 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.012 local terms energy: -86.909077 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -241.165386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.165386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.165386 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -66.567 Base-Backbone interact. energy: -0.041 local terms energy: -92.575637 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -244.286834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.286834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.286834 (E_RNA) where: Base-Base interactions energy: -163.372 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.035 local terms energy: -80.879925 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -22.703 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -155.160026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.160026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.160026 (E_RNA) where: Base-Base interactions energy: -85.114 where: short stacking energy: -49.238 Base-Backbone interact. energy: -0.200 local terms energy: -69.845805 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -97.268585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.268585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.268585 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -33.929 Base-Backbone interact. energy: -0.023 local terms energy: -62.052865 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -86.742813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.742813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.742813 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.174 local terms energy: -51.967715 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -8.087 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -91.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.213338 (E_RNA) where: Base-Base interactions energy: -33.960 where: short stacking energy: -24.892 Base-Backbone interact. energy: -0.255 local terms energy: -56.998025 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -90.168960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.168960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.168960 (E_RNA) where: Base-Base interactions energy: -35.618 where: short stacking energy: -30.265 Base-Backbone interact. energy: -0.286 local terms energy: -54.264641 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -96.358284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.358284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.358284 (E_RNA) where: Base-Base interactions energy: -36.690 where: short stacking energy: -36.690 Base-Backbone interact. energy: -0.182 local terms energy: -59.486237 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -246.702633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.702633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.702633 (E_RNA) where: Base-Base interactions energy: -151.465 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.002 local terms energy: -95.236316 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -23.861 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -244.230904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.230904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.230904 (E_RNA) where: Base-Base interactions energy: -159.685 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.174 local terms energy: -84.371765 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -246.740735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.740735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.740735 (E_RNA) where: Base-Base interactions energy: -162.921 where: short stacking energy: -72.068 Base-Backbone interact. energy: -0.034 local terms energy: -83.786271 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -245.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.797880 (E_RNA) where: Base-Base interactions energy: -151.761 where: short stacking energy: -66.203 Base-Backbone interact. energy: -0.042 local terms energy: -93.994465 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -21.857 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -162.995722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.995722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.995722 (E_RNA) where: Base-Base interactions energy: -96.023 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.090 local terms energy: -66.882502 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -13.523 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -98.086528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.086528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.086528 (E_RNA) where: Base-Base interactions energy: -37.014 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.094 local terms energy: -60.978689 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -100.889914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.889914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889914 (E_RNA) where: Base-Base interactions energy: -43.947 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.039 local terms energy: -56.904340 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -90.141791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.141791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.141791 (E_RNA) where: Base-Base interactions energy: -36.329 where: short stacking energy: -29.631 Base-Backbone interact. energy: 0.258 local terms energy: -54.070672 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -1.630 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -95.774096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.774096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.774096 (E_RNA) where: Base-Base interactions energy: -41.153 where: short stacking energy: -13.432 Base-Backbone interact. energy: -0.774 local terms energy: -53.847534 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: 1.555 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -87.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.094463 (E_RNA) where: Base-Base interactions energy: -39.843 where: short stacking energy: -29.301 Base-Backbone interact. energy: 0.954 local terms energy: -48.206296 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -244.868432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.868432 (E_RNA) where: Base-Base interactions energy: -154.705 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.007 local terms energy: -90.156470 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -256.208017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.208017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.208017 (E_RNA) where: Base-Base interactions energy: -160.034 where: short stacking energy: -79.433 Base-Backbone interact. energy: -0.001 local terms energy: -96.172901 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -236.482049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.482049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.482049 (E_RNA) where: Base-Base interactions energy: -154.038 where: short stacking energy: -76.761 Base-Backbone interact. energy: -0.109 local terms energy: -82.335273 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -231.962678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.962678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.962678 (E_RNA) where: Base-Base interactions energy: -142.647 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.114 local terms energy: -89.202025 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -145.098887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.098887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.098887 (E_RNA) where: Base-Base interactions energy: -81.277 where: short stacking energy: -45.556 Base-Backbone interact. energy: -0.147 local terms energy: -63.675157 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -107.940222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.940222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.940222 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -29.296 Base-Backbone interact. energy: -0.380 local terms energy: -59.504688 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -5.567 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -97.191156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.191156 (E_RNA) where: Base-Base interactions energy: -33.262 where: short stacking energy: -31.400 Base-Backbone interact. energy: 0.278 local terms energy: -64.206822 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -107.870767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.870767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.870767 (E_RNA) where: Base-Base interactions energy: -38.391 where: short stacking energy: -32.827 Base-Backbone interact. energy: -0.057 local terms energy: -69.422384 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -95.418758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.418758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.418758 (E_RNA) where: Base-Base interactions energy: -39.261 where: short stacking energy: -18.983 Base-Backbone interact. energy: -0.077 local terms energy: -56.080793 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -89.483579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.483579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.483579 (E_RNA) where: Base-Base interactions energy: -27.045 where: short stacking energy: -26.781 Base-Backbone interact. energy: -0.029 local terms energy: -62.409701 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -259.802470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.802470 (E_RNA) where: Base-Base interactions energy: -165.508 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.001 local terms energy: -94.293225 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -14.763 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -255.206367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.206367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.206367 (E_RNA) where: Base-Base interactions energy: -162.445 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.275 local terms energy: -92.486842 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.519 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -243.624498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624498 (E_RNA) where: Base-Base interactions energy: -154.088 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.002 local terms energy: -89.534165 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -23.396 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -234.538686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.538686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.538686 (E_RNA) where: Base-Base interactions energy: -149.465 where: short stacking energy: -74.192 Base-Backbone interact. energy: -0.258 local terms energy: -84.816100 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -123.512997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.512997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.512997 (E_RNA) where: Base-Base interactions energy: -49.255 where: short stacking energy: -48.385 Base-Backbone interact. energy: -0.117 local terms energy: -74.141258 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -157.896646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.896646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.896646 (E_RNA) where: Base-Base interactions energy: -91.833 where: short stacking energy: -47.909 Base-Backbone interact. energy: 0.730 local terms energy: -66.793852 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -11.971 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -122.675920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.675920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.675920 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -35.120 Base-Backbone interact. energy: -0.240 local terms energy: -55.834932 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -6.325 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -90.769539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.769539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.769539 (E_RNA) where: Base-Base interactions energy: -25.892 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.147 local terms energy: -64.730738 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: 0.409 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -85.193317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.193317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.193317 (E_RNA) where: Base-Base interactions energy: -33.903 where: short stacking energy: -21.397 Base-Backbone interact. energy: -0.165 local terms energy: -51.124843 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -8.407 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -83.025991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.025991 (E_RNA) where: Base-Base interactions energy: -24.702 where: short stacking energy: -24.453 Base-Backbone interact. energy: -0.289 local terms energy: -58.035701 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -266.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.343953 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.005 local terms energy: -88.694743 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -10.550 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -250.349208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.349208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.349208 (E_RNA) where: Base-Base interactions energy: -158.908 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.035 local terms energy: -91.406421 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -27.217 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: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -240.069607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.069607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.069607 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.340 local terms energy: -76.115456 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -236.658518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.658518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.658518 (E_RNA) where: Base-Base interactions energy: -151.810 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.035 local terms energy: -84.813400 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -112.785319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.785319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.785319 (E_RNA) where: Base-Base interactions energy: -40.270 where: short stacking energy: -40.270 Base-Backbone interact. energy: -0.193 local terms energy: -72.322474 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -134.280543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.280543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.280543 (E_RNA) where: Base-Base interactions energy: -64.758 where: short stacking energy: -38.275 Base-Backbone interact. energy: -0.152 local terms energy: -69.370469 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -155.175244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.175244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.175244 (E_RNA) where: Base-Base interactions energy: -85.964 where: short stacking energy: -30.870 Base-Backbone interact. energy: -0.120 local terms energy: -69.091111 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -92.299229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.299229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.299229 (E_RNA) where: Base-Base interactions energy: -28.772 where: short stacking energy: -19.795 Base-Backbone interact. energy: -0.571 local terms energy: -62.957093 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -88.941794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.941794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.941794 (E_RNA) where: Base-Base interactions energy: -33.654 where: short stacking energy: -26.295 Base-Backbone interact. energy: 1.152 local terms energy: -56.439854 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -2.077 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -86.537626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.537626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.537626 (E_RNA) where: Base-Base interactions energy: -28.231 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.069 local terms energy: -58.237588 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -3.805 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -265.474164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.474164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.474164 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -79.136 Base-Backbone interact. energy: -0.004 local terms energy: -93.116424 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -250.070468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.070468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.070468 (E_RNA) where: Base-Base interactions energy: -171.006 where: short stacking energy: -86.663 Base-Backbone interact. energy: -0.013 local terms energy: -79.051914 where: bonds (distance) C4'-P energy: -6.874 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -8.476 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -241.323073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.323073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.323073 (E_RNA) where: Base-Base interactions energy: -154.335 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.066 local terms energy: -86.921779 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -21.593 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -236.943731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.943731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.943731 (E_RNA) where: Base-Base interactions energy: -154.920 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.007 local terms energy: -82.017347 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -119.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.511318 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.096 local terms energy: -69.847215 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -127.805408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.805408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.805408 (E_RNA) where: Base-Base interactions energy: -70.587 where: short stacking energy: -33.500 Base-Backbone interact. energy: 0.093 local terms energy: -57.311006 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -94.968357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.968357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.968357 (E_RNA) where: Base-Base interactions energy: -34.059 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.589 local terms energy: -60.320255 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -117.054426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.054426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.054426 (E_RNA) where: Base-Base interactions energy: -66.875 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.960 local terms energy: -49.219336 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -87.617282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.617282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.617282 (E_RNA) where: Base-Base interactions energy: -35.496 where: short stacking energy: -18.446 Base-Backbone interact. energy: -0.431 local terms energy: -51.690184 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -81.183621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.183621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.183621 (E_RNA) where: Base-Base interactions energy: -21.207 where: short stacking energy: -10.421 Base-Backbone interact. energy: -0.478 local terms energy: -59.498640 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -261.746989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.746989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.746989 (E_RNA) where: Base-Base interactions energy: -167.316 where: short stacking energy: -67.655 Base-Backbone interact. energy: -0.596 local terms energy: -93.834994 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -15.190 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -250.720762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.720762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.720762 (E_RNA) where: Base-Base interactions energy: -156.871 where: short stacking energy: -71.955 Base-Backbone interact. energy: -0.002 local terms energy: -93.847846 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.763 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -245.202808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.202808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.202808 (E_RNA) where: Base-Base interactions energy: -164.725 where: short stacking energy: -80.856 Base-Backbone interact. energy: -0.251 local terms energy: -80.226447 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -20.520 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: 415 Temperature: 1.050000 Total energy: -235.415795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.415795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415795 (E_RNA) where: Base-Base interactions energy: -151.817 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.057 local terms energy: -83.541207 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -23.872 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: 415 Temperature: 1.100000 Total energy: -109.853666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.853666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.853666 (E_RNA) where: Base-Base interactions energy: -43.607 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.461 local terms energy: -65.785049 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -110.786814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.786814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.786814 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.373 local terms energy: -68.352404 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -116.864194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.864194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.864194 (E_RNA) where: Base-Base interactions energy: -56.877 where: short stacking energy: -25.024 Base-Backbone interact. energy: 0.359 local terms energy: -60.345653 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -122.095703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.095703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.095703 (E_RNA) where: Base-Base interactions energy: -56.052 where: short stacking energy: -30.265 Base-Backbone interact. energy: -0.526 local terms energy: -65.517529 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -104.190714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190714 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.302 local terms energy: -61.533184 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -81.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.078053 (E_RNA) where: Base-Base interactions energy: -34.490 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.115 local terms energy: -46.473323 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: 2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -248.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.209520 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.009 local terms energy: -93.423396 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.678 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -251.713684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.713684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.713684 (E_RNA) where: Base-Base interactions energy: -163.285 where: short stacking energy: -77.092 Base-Backbone interact. energy: -0.091 local terms energy: -88.337289 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -10.640 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -244.140966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.140966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.140966 (E_RNA) where: Base-Base interactions energy: -154.740 where: short stacking energy: -72.402 Base-Backbone interact. energy: -0.265 local terms energy: -89.135646 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -243.174546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.174546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.174546 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.433 local terms energy: -75.180948 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -114.817271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.817271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.817271 (E_RNA) where: Base-Base interactions energy: -41.075 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.028 local terms energy: -73.713834 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -114.189756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.189756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.189756 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -54.678 Base-Backbone interact. energy: 2.738 local terms energy: -59.206938 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -9.121 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -10.509 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: 416 Temperature: 1.200000 Total energy: -112.304960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.304960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.304960 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -42.720 Base-Backbone interact. energy: -0.950 local terms energy: -63.424220 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -8.444 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -101.652688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.652688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.652688 (E_RNA) where: Base-Base interactions energy: -34.638 where: short stacking energy: -33.828 Base-Backbone interact. energy: -0.149 local terms energy: -66.865728 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -5.294 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -80.564537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.564537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.564537 (E_RNA) where: Base-Base interactions energy: -36.710 where: short stacking energy: -17.096 Base-Backbone interact. energy: -0.318 local terms energy: -43.536485 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -86.699292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.699292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.699292 (E_RNA) where: Base-Base interactions energy: -31.572 where: short stacking energy: -13.510 Base-Backbone interact. energy: -0.207 local terms energy: -54.920748 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -254.740021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.740021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.740021 (E_RNA) where: Base-Base interactions energy: -164.789 where: short stacking energy: -78.699 Base-Backbone interact. energy: -0.162 local terms energy: -89.789441 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -22.806 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: 417 Temperature: 0.950000 Total energy: -256.481174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.481174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.481174 (E_RNA) where: Base-Base interactions energy: -165.836 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.009 local terms energy: -90.636028 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -242.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.143267 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -66.872 Base-Backbone interact. energy: -0.008 local terms energy: -90.868665 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -232.003702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.003702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.003702 (E_RNA) where: Base-Base interactions energy: -150.125 where: short stacking energy: -72.900 Base-Backbone interact. energy: 0.484 local terms energy: -82.362511 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -108.645856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.645856 (E_RNA) where: Base-Base interactions energy: -48.605 where: short stacking energy: -36.001 Base-Backbone interact. energy: -0.033 local terms energy: -60.007840 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -106.250584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.250584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.250584 (E_RNA) where: Base-Base interactions energy: -47.527 where: short stacking energy: -36.254 Base-Backbone interact. energy: -0.861 local terms energy: -57.862105 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -2.750 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -92.400188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.400188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.400188 (E_RNA) where: Base-Base interactions energy: -35.226 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.590 local terms energy: -56.584986 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -0.922 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -94.657861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.657861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.657861 (E_RNA) where: Base-Base interactions energy: -34.103 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.182 local terms energy: -60.372655 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -84.111980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.111980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.111980 (E_RNA) where: Base-Base interactions energy: -31.216 where: short stacking energy: -16.230 Base-Backbone interact. energy: -0.562 local terms energy: -52.333561 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 6.487 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -90.979172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.979172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.979172 (E_RNA) where: Base-Base interactions energy: -31.602 where: short stacking energy: -31.602 Base-Backbone interact. energy: -0.072 local terms energy: -59.304864 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -3.642 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -255.253987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.253987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.253987 (E_RNA) where: Base-Base interactions energy: -161.913 where: short stacking energy: -78.065 Base-Backbone interact. energy: 0.197 local terms energy: -93.537696 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -249.770251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.770251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.770251 (E_RNA) where: Base-Base interactions energy: -166.029 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.638 local terms energy: -83.102707 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -250.548096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.548096 (E_RNA) where: Base-Base interactions energy: -158.225 where: short stacking energy: -69.921 Base-Backbone interact. energy: -0.093 local terms energy: -92.230859 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -237.280410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.280410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.280410 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -68.235 Base-Backbone interact. energy: 2.022 local terms energy: -88.986940 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -108.494120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.494120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.494120 (E_RNA) where: Base-Base interactions energy: -39.728 where: short stacking energy: -32.109 Base-Backbone interact. energy: -1.908 local terms energy: -66.858742 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -94.908341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.908341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.908341 (E_RNA) where: Base-Base interactions energy: -36.750 where: short stacking energy: -16.212 Base-Backbone interact. energy: -0.329 local terms energy: -57.829920 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: 9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -91.761143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.761143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.761143 (E_RNA) where: Base-Base interactions energy: -40.131 where: short stacking energy: -37.172 Base-Backbone interact. energy: -0.625 local terms energy: -51.004964 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -2.203 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -90.485018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.485018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.485018 (E_RNA) where: Base-Base interactions energy: -31.502 where: short stacking energy: -27.987 Base-Backbone interact. energy: -0.212 local terms energy: -58.771380 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -5.943 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: 418 Temperature: 1.300000 Total energy: -95.781188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.781188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.781188 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -32.338 Base-Backbone interact. energy: -0.133 local terms energy: -60.211190 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -73.662601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.662601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.662601 (E_RNA) where: Base-Base interactions energy: -24.602 where: short stacking energy: -24.414 Base-Backbone interact. energy: -0.010 local terms energy: -49.050723 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -244.344975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.344975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.344975 (E_RNA) where: Base-Base interactions energy: -151.078 where: short stacking energy: -70.656 Base-Backbone interact. energy: -0.624 local terms energy: -92.642767 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -250.535123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.535123 (E_RNA) where: Base-Base interactions energy: -156.686 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.013 local terms energy: -93.836003 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -24.374 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -252.770747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.770747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.770747 (E_RNA) where: Base-Base interactions energy: -170.549 where: short stacking energy: -79.652 Base-Backbone interact. energy: -0.019 local terms energy: -82.202920 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -235.580550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.580550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.580550 (E_RNA) where: Base-Base interactions energy: -145.830 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.012 local terms energy: -89.739226 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -24.604 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -126.896132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.896132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.896132 (E_RNA) where: Base-Base interactions energy: -57.922 where: short stacking energy: -44.316 Base-Backbone interact. energy: -1.347 local terms energy: -67.626610 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -103.069207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.069207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.069207 (E_RNA) where: Base-Base interactions energy: -42.815 where: short stacking energy: -38.455 Base-Backbone interact. energy: -0.320 local terms energy: -59.934499 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -104.199836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.199836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.199836 (E_RNA) where: Base-Base interactions energy: -48.886 where: short stacking energy: -35.745 Base-Backbone interact. energy: -0.156 local terms energy: -55.157995 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -96.868259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.868259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.868259 (E_RNA) where: Base-Base interactions energy: -51.618 where: short stacking energy: -34.060 Base-Backbone interact. energy: -0.476 local terms energy: -44.774784 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -6.299 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -2.927 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -79.356490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.356490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.356490 (E_RNA) where: Base-Base interactions energy: -28.085 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.216 local terms energy: -51.055602 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -79.587005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.587005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.587005 (E_RNA) where: Base-Base interactions energy: -26.509 where: short stacking energy: -22.792 Base-Backbone interact. energy: -0.630 local terms energy: -52.447909 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -0.801 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -253.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.640772 (E_RNA) where: Base-Base interactions energy: -159.963 where: short stacking energy: -75.895 Base-Backbone interact. energy: -0.055 local terms energy: -93.622929 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -242.473275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.473275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.473275 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -70.769 Base-Backbone interact. energy: -0.700 local terms energy: -83.621670 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -240.673328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.673328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.673328 (E_RNA) where: Base-Base interactions energy: -148.990 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.001 local terms energy: -91.681634 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -230.851288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.851288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851288 (E_RNA) where: Base-Base interactions energy: -143.446 where: short stacking energy: -73.228 Base-Backbone interact. energy: -0.437 local terms energy: -86.968274 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -102.492035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.492035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.492035 (E_RNA) where: Base-Base interactions energy: -35.216 where: short stacking energy: -35.216 Base-Backbone interact. energy: -0.104 local terms energy: -67.172749 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -98.849263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.849263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.849263 (E_RNA) where: Base-Base interactions energy: -34.353 where: short stacking energy: -34.353 Base-Backbone interact. energy: 0.581 local terms energy: -65.077210 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -6.250 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -89.404539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.404539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.404539 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.257 local terms energy: -49.838225 where: bonds (distance) C4'-P energy: -8.038 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -93.333317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.333317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.333317 (E_RNA) where: Base-Base interactions energy: -24.863 where: short stacking energy: -24.603 Base-Backbone interact. energy: -0.399 local terms energy: -68.071432 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -83.818954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.818954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.818954 (E_RNA) where: Base-Base interactions energy: -29.193 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.059 local terms energy: -54.567127 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -99.928966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.928966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.928966 (E_RNA) where: Base-Base interactions energy: -33.202 where: short stacking energy: -32.397 Base-Backbone interact. energy: -0.769 local terms energy: -65.957217 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -254.660247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.660247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.660247 (E_RNA) where: Base-Base interactions energy: -162.813 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.026 local terms energy: -91.820860 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -252.270127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.270127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.270127 (E_RNA) where: Base-Base interactions energy: -157.420 where: short stacking energy: -76.542 Base-Backbone interact. energy: -0.065 local terms energy: -94.785368 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.235 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -236.055819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.055819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.055819 (E_RNA) where: Base-Base interactions energy: -152.385 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.740 local terms energy: -82.930269 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -227.257276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.257276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257276 (E_RNA) where: Base-Base interactions energy: -152.404 where: short stacking energy: -70.586 Base-Backbone interact. energy: -0.038 local terms energy: -74.815592 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -13.041 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -110.397703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.397703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.397703 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -47.289 Base-Backbone interact. energy: -0.185 local terms energy: -62.269261 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -107.129037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.129037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.129037 (E_RNA) where: Base-Base interactions energy: -52.443 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.159 local terms energy: -54.527714 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -3.250 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -110.670708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.670708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.670708 (E_RNA) where: Base-Base interactions energy: -49.127 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.452 local terms energy: -61.091056 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -88.159786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.159786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.159786 (E_RNA) where: Base-Base interactions energy: -34.430 where: short stacking energy: -21.851 Base-Backbone interact. energy: -0.613 local terms energy: -53.117341 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: 0.080 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -97.635002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.635002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.635002 (E_RNA) where: Base-Base interactions energy: -39.989 where: short stacking energy: -22.636 Base-Backbone interact. energy: 0.552 local terms energy: -58.198553 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -81.070452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.070452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.070452 (E_RNA) where: Base-Base interactions energy: -21.271 where: short stacking energy: -16.303 Base-Backbone interact. energy: 1.690 local terms energy: -61.489345 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -3.021 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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -252.671260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.671260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.671260 (E_RNA) where: Base-Base interactions energy: -172.311 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.123 local terms energy: -80.237648 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -22.442 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -248.092325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.092325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.092325 (E_RNA) where: Base-Base interactions energy: -164.215 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.097 local terms energy: -83.780769 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -20.228 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -247.506491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.506491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.506491 (E_RNA) where: Base-Base interactions energy: -155.531 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.046 local terms energy: -91.929350 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -247.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.791314 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.068 local terms energy: -89.460395 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -120.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.968553 (E_RNA) where: Base-Base interactions energy: -61.473 where: short stacking energy: -32.976 Base-Backbone interact. energy: -1.205 local terms energy: -58.290829 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -6.195 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -121.424224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.424224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.424224 (E_RNA) where: Base-Base interactions energy: -50.485 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.124 local terms energy: -70.815610 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -108.390324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.390324 (E_RNA) where: Base-Base interactions energy: -50.906 where: short stacking energy: -27.197 Base-Backbone interact. energy: -0.506 local terms energy: -56.978152 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.829 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -83.467596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.467596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.467596 (E_RNA) where: Base-Base interactions energy: -25.257 where: short stacking energy: -25.257 Base-Backbone interact. energy: -0.127 local terms energy: -58.083626 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: 2.049 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -93.186026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.186026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.186026 (E_RNA) where: Base-Base interactions energy: -35.692 where: short stacking energy: -28.245 Base-Backbone interact. energy: 1.247 local terms energy: -58.741048 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -8.166 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -81.593951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.593951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.593951 (E_RNA) where: Base-Base interactions energy: -34.392 where: short stacking energy: -34.392 Base-Backbone interact. energy: -0.322 local terms energy: -46.880465 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -7.537 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -257.074154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.074154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.074154 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.156 local terms energy: -91.579560 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -23.771 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -248.247942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.247942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.247942 (E_RNA) where: Base-Base interactions energy: -166.790 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.073 local terms energy: -81.385158 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -245.934786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.934786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.934786 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -70.564 Base-Backbone interact. energy: -0.095 local terms energy: -91.129368 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -246.189128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.189128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.189128 (E_RNA) where: Base-Base interactions energy: -160.591 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.033 local terms energy: -85.564613 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -121.275719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.275719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.275719 (E_RNA) where: Base-Base interactions energy: -60.822 where: short stacking energy: -37.783 Base-Backbone interact. energy: -0.333 local terms energy: -60.120572 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -7.891 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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -105.715544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.715544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.715544 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.314 local terms energy: -65.113647 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -10.581 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -102.798284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.798284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798284 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.105 local terms energy: -62.929002 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -101.751648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.751648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751648 (E_RNA) where: Base-Base interactions energy: -35.049 where: short stacking energy: -34.385 Base-Backbone interact. energy: -1.449 local terms energy: -65.254144 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -87.844501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.844501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.844501 (E_RNA) where: Base-Base interactions energy: -28.130 where: short stacking energy: -24.620 Base-Backbone interact. energy: -0.218 local terms energy: -59.495836 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -0.872 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -83.538340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.538340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.538340 (E_RNA) where: Base-Base interactions energy: -34.957 where: short stacking energy: -27.427 Base-Backbone interact. energy: 0.893 local terms energy: -49.473675 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -248.234068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.234068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.234068 (E_RNA) where: Base-Base interactions energy: -154.107 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.008 local terms energy: -94.118774 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -252.347113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.347113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.347113 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.008 local terms energy: -92.007208 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -245.664613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.664613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.664613 (E_RNA) where: Base-Base interactions energy: -159.037 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.007 local terms energy: -86.620299 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -24.247 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: 424 Temperature: 1.050000 Total energy: -236.277819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.277819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.277819 (E_RNA) where: Base-Base interactions energy: -156.242 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.109 local terms energy: -79.926742 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -133.924385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.924385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.924385 (E_RNA) where: Base-Base interactions energy: -58.787 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.017 local terms energy: -75.120984 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -109.497376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.497376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.497376 (E_RNA) where: Base-Base interactions energy: -50.436 where: short stacking energy: -38.870 Base-Backbone interact. energy: -0.243 local terms energy: -58.818672 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -100.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.015766 (E_RNA) where: Base-Base interactions energy: -34.044 where: short stacking energy: -34.044 Base-Backbone interact. energy: -0.070 local terms energy: -65.901349 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -6.025 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -98.508757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.508757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.508757 (E_RNA) where: Base-Base interactions energy: -32.154 where: short stacking energy: -26.497 Base-Backbone interact. energy: -0.684 local terms energy: -65.671132 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -10.015 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -81.502994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.502994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.502994 (E_RNA) where: Base-Base interactions energy: -24.672 where: short stacking energy: -24.672 Base-Backbone interact. energy: -0.339 local terms energy: -56.492033 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -77.351754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.351754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.351754 (E_RNA) where: Base-Base interactions energy: -20.492 where: short stacking energy: -12.212 Base-Backbone interact. energy: -0.227 local terms energy: -56.633173 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -259.548692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.548692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.548692 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.006 local terms energy: -85.382262 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -25.800 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -253.360653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.360653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.360653 (E_RNA) where: Base-Base interactions energy: -159.900 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.321 local terms energy: -93.140406 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -243.339799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.339799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.339799 (E_RNA) where: Base-Base interactions energy: -157.017 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.112 local terms energy: -86.211766 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -246.833176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.833176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833176 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -69.720 Base-Backbone interact. energy: -0.114 local terms energy: -83.999719 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -10.441 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -110.915968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.915968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.915968 (E_RNA) where: Base-Base interactions energy: -46.977 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.195 local terms energy: -63.744375 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -8.211 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: 425 Temperature: 1.150000 Total energy: -109.381400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.381400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.381400 (E_RNA) where: Base-Base interactions energy: -49.206 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.305 local terms energy: -59.870441 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -97.612062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.612062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.612062 (E_RNA) where: Base-Base interactions energy: -34.897 where: short stacking energy: -34.897 Base-Backbone interact. energy: -0.040 local terms energy: -62.674877 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -2.160 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: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -102.029632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.029632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.029632 (E_RNA) where: Base-Base interactions energy: -34.519 where: short stacking energy: -21.318 Base-Backbone interact. energy: -0.238 local terms energy: -67.272705 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -85.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.399641 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -23.010 Base-Backbone interact. energy: 0.849 local terms energy: -56.230478 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -75.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.762200 (E_RNA) where: Base-Base interactions energy: -22.371 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.343 local terms energy: -53.047981 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -6.154 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -257.367488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.367488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.367488 (E_RNA) where: Base-Base interactions energy: -162.509 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.016 local terms energy: -94.843128 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -250.160553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.160553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.160553 (E_RNA) where: Base-Base interactions energy: -161.137 where: short stacking energy: -74.351 Base-Backbone interact. energy: -0.047 local terms energy: -88.976241 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -239.634690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.634690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634690 (E_RNA) where: Base-Base interactions energy: -151.673 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.002 local terms energy: -87.959834 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -238.777711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777711 (E_RNA) where: Base-Base interactions energy: -151.917 where: short stacking energy: -69.733 Base-Backbone interact. energy: -0.119 local terms energy: -86.741614 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -118.556181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.556181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.556181 (E_RNA) where: Base-Base interactions energy: -52.997 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.039 local terms energy: -65.520420 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -117.674149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.674149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.674149 (E_RNA) where: Base-Base interactions energy: -55.761 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.183 local terms energy: -61.730408 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -2.734 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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -117.573484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.573484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.573484 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -34.342 Base-Backbone interact. energy: 1.101 local terms energy: -68.615322 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -89.827060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.827060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.827060 (E_RNA) where: Base-Base interactions energy: -25.878 where: short stacking energy: -23.622 Base-Backbone interact. energy: -0.237 local terms energy: -63.712098 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: 2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -95.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.016069 (E_RNA) where: Base-Base interactions energy: -27.522 where: short stacking energy: -26.275 Base-Backbone interact. energy: -0.103 local terms energy: -67.391402 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -79.266049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.266049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.266049 (E_RNA) where: Base-Base interactions energy: -21.320 where: short stacking energy: -21.320 Base-Backbone interact. energy: -0.246 local terms energy: -57.700375 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: 1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -255.735287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.735287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.735287 (E_RNA) where: Base-Base interactions energy: -163.676 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.053 local terms energy: -92.006341 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.940 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: 427 Temperature: 0.950000 Total energy: -250.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.008321 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -75.420 Base-Backbone interact. energy: -0.074 local terms energy: -87.555547 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -13.445 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -244.897570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.897570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.897570 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.434 local terms energy: -78.709752 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -246.624739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.624739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.624739 (E_RNA) where: Base-Base interactions energy: -156.432 where: short stacking energy: -76.929 Base-Backbone interact. energy: -0.008 local terms energy: -90.184905 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -116.037062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.037062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.037062 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -46.063 Base-Backbone interact. energy: -0.135 local terms energy: -68.472164 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -120.463956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.463956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.463956 (E_RNA) where: Base-Base interactions energy: -49.903 where: short stacking energy: -34.669 Base-Backbone interact. energy: -0.154 local terms energy: -70.407143 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -90.417760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.417760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.417760 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.531 local terms energy: -59.443473 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -95.633171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.633171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.633171 (E_RNA) where: Base-Base interactions energy: -33.943 where: short stacking energy: -33.943 Base-Backbone interact. energy: 0.495 local terms energy: -62.185754 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -92.018719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.018719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.018719 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -23.988 Base-Backbone interact. energy: 0.978 local terms energy: -58.994603 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -89.927387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.927387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.927387 (E_RNA) where: Base-Base interactions energy: -31.457 where: short stacking energy: -25.713 Base-Backbone interact. energy: -0.098 local terms energy: -58.373206 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -254.790239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.790239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.790239 (E_RNA) where: Base-Base interactions energy: -160.293 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.004 local terms energy: -94.493467 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -245.523241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.523241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.523241 (E_RNA) where: Base-Base interactions energy: -154.977 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.319 local terms energy: -90.227215 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -235.985342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.985342 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.012 local terms energy: -88.474683 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -14.682 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -239.450235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.450235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450235 (E_RNA) where: Base-Base interactions energy: -156.303 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.001 local terms energy: -83.146556 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -12.796 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: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -114.101252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.101252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.101252 (E_RNA) where: Base-Base interactions energy: -45.246 where: short stacking energy: -35.896 Base-Backbone interact. energy: -0.484 local terms energy: -68.370992 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -4.717 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -111.861428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.861428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.861428 (E_RNA) where: Base-Base interactions energy: -53.479 where: short stacking energy: -25.472 Base-Backbone interact. energy: 0.282 local terms energy: -58.664028 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -95.648665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.648665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.648665 (E_RNA) where: Base-Base interactions energy: -38.911 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.199 local terms energy: -56.538500 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -10.343 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -89.220209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.220209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.220209 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -25.716 Base-Backbone interact. energy: -0.365 local terms energy: -46.451970 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: 5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -85.806987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.806987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.806987 (E_RNA) where: Base-Base interactions energy: -25.504 where: short stacking energy: -19.834 Base-Backbone interact. energy: -0.107 local terms energy: -60.196108 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -92.584746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.584746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.584746 (E_RNA) where: Base-Base interactions energy: -40.691 where: short stacking energy: -40.691 Base-Backbone interact. energy: -0.105 local terms energy: -51.788272 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -251.035068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.035068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.035068 (E_RNA) where: Base-Base interactions energy: -159.912 where: short stacking energy: -75.501 Base-Backbone interact. energy: 0.088 local terms energy: -91.211450 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -251.830463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.830463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.830463 (E_RNA) where: Base-Base interactions energy: -163.823 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.012 local terms energy: -87.995512 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -241.060078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.060078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.060078 (E_RNA) where: Base-Base interactions energy: -152.034 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.014 local terms energy: -89.012056 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -22.343 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: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -218.570588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.570588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.570588 (E_RNA) where: Base-Base interactions energy: -137.220 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.008 local terms energy: -81.342113 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.093 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -125.594350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.594350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.594350 (E_RNA) where: Base-Base interactions energy: -61.877 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.051 local terms energy: -63.666239 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -102.553359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.553359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.553359 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -36.980 Base-Backbone interact. energy: 0.422 local terms energy: -65.996118 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -96.833947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.833947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.833947 (E_RNA) where: Base-Base interactions energy: -31.172 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.236 local terms energy: -65.425481 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -99.753095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.753095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.753095 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -35.398 Base-Backbone interact. energy: -0.046 local terms energy: -56.408625 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -10.280 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -2.358 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -89.311384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311384 (E_RNA) where: Base-Base interactions energy: -33.777 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.119 local terms energy: -55.415074 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -80.842943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.842943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.842943 (E_RNA) where: Base-Base interactions energy: -29.897 where: short stacking energy: -10.774 Base-Backbone interact. energy: -0.304 local terms energy: -50.642010 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: 2.814 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -257.991559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.991559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.991559 (E_RNA) where: Base-Base interactions energy: -166.705 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.141 local terms energy: -91.145863 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -241.332642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.332642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.332642 (E_RNA) where: Base-Base interactions energy: -155.197 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.006 local terms energy: -86.129587 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -21.521 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -241.328559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.328559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.328559 (E_RNA) where: Base-Base interactions energy: -149.591 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.097 local terms energy: -91.640393 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -236.650642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.650642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.650642 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.129 local terms energy: -87.048816 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -120.542783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.542783 (E_RNA) where: Base-Base interactions energy: -45.864 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.171 local terms energy: -74.507761 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -114.007137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.007137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.007137 (E_RNA) where: Base-Base interactions energy: -64.064 where: short stacking energy: -27.252 Base-Backbone interact. energy: 0.470 local terms energy: -50.413258 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -97.845370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.845370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.845370 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -33.938 Base-Backbone interact. energy: -0.178 local terms energy: -62.565796 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -8.360 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -99.443679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.443679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.443679 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -29.534 Base-Backbone interact. energy: -0.180 local terms energy: -64.553285 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -5.903 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: 430 Temperature: 1.300000 Total energy: -83.291430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.291430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.291430 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -26.246 Base-Backbone interact. energy: 2.783 local terms energy: -53.781320 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -5.264 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -85.373992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.373992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.373992 (E_RNA) where: Base-Base interactions energy: -27.468 where: short stacking energy: -27.195 Base-Backbone interact. energy: 0.727 local terms energy: -58.633382 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -269.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.383267 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.004 local terms energy: -90.299818 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -26.568 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: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -242.764507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764507 (E_RNA) where: Base-Base interactions energy: -154.133 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.247 local terms energy: -88.384717 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -249.895523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.895523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.895523 (E_RNA) where: Base-Base interactions energy: -158.571 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.022 local terms energy: -91.302932 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -235.148706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.148706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.148706 (E_RNA) where: Base-Base interactions energy: -149.129 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.009 local terms energy: -86.010602 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -114.859257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.859257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.859257 (E_RNA) where: Base-Base interactions energy: -46.266 where: short stacking energy: -32.381 Base-Backbone interact. energy: -0.157 local terms energy: -68.435599 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -103.280636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.280636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.280636 (E_RNA) where: Base-Base interactions energy: -34.102 where: short stacking energy: -34.102 Base-Backbone interact. energy: -0.087 local terms energy: -69.091967 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -8.485 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -98.626846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.626846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.626846 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -31.608 Base-Backbone interact. energy: 1.776 local terms energy: -65.088052 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -82.073282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.073282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.073282 (E_RNA) where: Base-Base interactions energy: -27.014 where: short stacking energy: -21.310 Base-Backbone interact. energy: -0.817 local terms energy: -54.242594 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -87.306520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.306520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.306520 (E_RNA) where: Base-Base interactions energy: -40.800 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.140 local terms energy: -46.367339 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -0.784 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: 431 Temperature: 1.350000 Total energy: -85.832103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.832103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.832103 (E_RNA) where: Base-Base interactions energy: -45.345 where: short stacking energy: -29.541 Base-Backbone interact. energy: 2.498 local terms energy: -42.984644 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: 0.357 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -246.286707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.286707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.286707 (E_RNA) where: Base-Base interactions energy: -157.672 where: short stacking energy: -76.273 Base-Backbone interact. energy: -0.010 local terms energy: -88.604890 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -247.080111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.080111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.080111 (E_RNA) where: Base-Base interactions energy: -161.318 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.015 local terms energy: -85.747526 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -20.199 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -244.264588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.264588 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.001 local terms energy: -89.705284 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.525 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -230.688784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.688784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.688784 (E_RNA) where: Base-Base interactions energy: -157.073 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.015 local terms energy: -73.601321 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -5.986 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -113.552379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.552379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.552379 (E_RNA) where: Base-Base interactions energy: -41.028 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.138 local terms energy: -72.386363 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -106.280874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.280874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.280874 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -32.336 Base-Backbone interact. energy: -0.104 local terms energy: -59.892655 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -95.780325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.780325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.780325 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.249 local terms energy: -56.737484 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -96.249907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.249907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.249907 (E_RNA) where: Base-Base interactions energy: -42.662 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.290 local terms energy: -53.298403 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -77.466551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.466551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.466551 (E_RNA) where: Base-Base interactions energy: -20.478 where: short stacking energy: -19.636 Base-Backbone interact. energy: -0.114 local terms energy: -56.874957 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -90.524610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.524610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.524610 (E_RNA) where: Base-Base interactions energy: -48.229 where: short stacking energy: -16.750 Base-Backbone interact. energy: -0.464 local terms energy: -41.831889 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -10.283 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -251.399718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.399718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.399718 (E_RNA) where: Base-Base interactions energy: -158.507 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.007 local terms energy: -92.885758 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -253.193713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.193713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193713 (E_RNA) where: Base-Base interactions energy: -161.511 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.062 local terms energy: -91.620125 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.390 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -248.330275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.330275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.330275 (E_RNA) where: Base-Base interactions energy: -163.568 where: short stacking energy: -80.673 Base-Backbone interact. energy: 0.579 local terms energy: -85.341274 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -238.885555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.885555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.885555 (E_RNA) where: Base-Base interactions energy: -149.521 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.044 local terms energy: -89.320597 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -23.687 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -107.199146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.199146 (E_RNA) where: Base-Base interactions energy: -28.534 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.135 local terms energy: -78.530360 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -122.060834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.060834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.060834 (E_RNA) where: Base-Base interactions energy: -57.097 where: short stacking energy: -35.423 Base-Backbone interact. energy: -0.116 local terms energy: -64.848365 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -3.674 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -93.056413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.056413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.056413 (E_RNA) where: Base-Base interactions energy: -31.374 where: short stacking energy: -27.519 Base-Backbone interact. energy: 0.143 local terms energy: -61.825709 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -98.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.605612 (E_RNA) where: Base-Base interactions energy: -48.462 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.095 local terms energy: -50.049417 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -2.265 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -96.638980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.638980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.638980 (E_RNA) where: Base-Base interactions energy: -39.821 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.078 local terms energy: -56.739619 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -86.066880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.066880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.066880 (E_RNA) where: Base-Base interactions energy: -33.416 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.181 local terms energy: -52.470123 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -2.532 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -262.719535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.719535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.719535 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.008 local terms energy: -92.621197 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.562 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -254.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.543545 (E_RNA) where: Base-Base interactions energy: -160.942 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.001 local terms energy: -93.600056 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -12.351 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -253.070817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.070817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.070817 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.054 local terms energy: -88.952367 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -242.478298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.478298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.478298 (E_RNA) where: Base-Base interactions energy: -160.201 where: short stacking energy: -72.319 Base-Backbone interact. energy: -0.043 local terms energy: -82.233771 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -6.411 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -161.898547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.898547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.898547 (E_RNA) where: Base-Base interactions energy: -84.812 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.002 local terms energy: -77.083921 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -16.650 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: 434 Temperature: 1.150000 Total energy: -104.030526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.030526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.030526 (E_RNA) where: Base-Base interactions energy: -40.258 where: short stacking energy: -34.320 Base-Backbone interact. energy: -0.076 local terms energy: -63.695947 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -146.134780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.134780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.134780 (E_RNA) where: Base-Base interactions energy: -95.135 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.619 local terms energy: -50.380597 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -97.154887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154887 (E_RNA) where: Base-Base interactions energy: -37.267 where: short stacking energy: -32.846 Base-Backbone interact. energy: 0.392 local terms energy: -60.278912 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -88.866663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.866663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.866663 (E_RNA) where: Base-Base interactions energy: -28.071 where: short stacking energy: -27.197 Base-Backbone interact. energy: 0.269 local terms energy: -61.065541 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -79.305085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.305085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.305085 (E_RNA) where: Base-Base interactions energy: -25.323 where: short stacking energy: -22.829 Base-Backbone interact. energy: -0.638 local terms energy: -53.343940 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -261.966977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.966977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.966977 (E_RNA) where: Base-Base interactions energy: -172.335 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.001 local terms energy: -89.631707 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -261.138964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.138964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.138964 (E_RNA) where: Base-Base interactions energy: -169.402 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.090 local terms energy: -91.646426 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.088 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -239.684126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.684126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.684126 (E_RNA) where: Base-Base interactions energy: -155.308 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.185 local terms energy: -84.190598 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -20.762 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -240.183914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.183914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.183914 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.027 local terms energy: -86.369054 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -23.784 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -154.059136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.059136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.059136 (E_RNA) where: Base-Base interactions energy: -79.967 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.037 local terms energy: -74.055371 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -166.822883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.822883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.822883 (E_RNA) where: Base-Base interactions energy: -101.661 where: short stacking energy: -65.890 Base-Backbone interact. energy: 0.168 local terms energy: -65.330544 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -6.477 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -95.174515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.174515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174515 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -32.635 Base-Backbone interact. energy: -0.076 local terms energy: -60.382381 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -102.514877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.514877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.514877 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.693 local terms energy: -64.266796 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -96.678163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.678163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.678163 (E_RNA) where: Base-Base interactions energy: -41.296 where: short stacking energy: -23.971 Base-Backbone interact. energy: 0.565 local terms energy: -55.946324 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -74.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.452021 (E_RNA) where: Base-Base interactions energy: -21.410 where: short stacking energy: -17.095 Base-Backbone interact. energy: 1.243 local terms energy: -54.285430 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -262.916635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.916635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.916635 (E_RNA) where: Base-Base interactions energy: -170.041 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.021 local terms energy: -92.854951 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -255.180961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180961 (E_RNA) where: Base-Base interactions energy: -161.636 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.101 local terms energy: -93.443791 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -242.048342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.048342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.048342 (E_RNA) where: Base-Base interactions energy: -161.541 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.226 local terms energy: -80.281097 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -21.099 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -242.233187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.233187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.233187 (E_RNA) where: Base-Base interactions energy: -155.446 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.300 local terms energy: -86.487315 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -160.846018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.846018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.846018 (E_RNA) where: Base-Base interactions energy: -84.139 where: short stacking energy: -50.299 Base-Backbone interact. energy: -0.610 local terms energy: -76.096981 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -192.436991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.436991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.436991 (E_RNA) where: Base-Base interactions energy: -113.830 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.009 local terms energy: -78.597392 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -94.263057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.263057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.263057 (E_RNA) where: Base-Base interactions energy: -40.493 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.155 local terms energy: -53.614805 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -99.030050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.030050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.030050 (E_RNA) where: Base-Base interactions energy: -33.032 where: short stacking energy: -17.924 Base-Backbone interact. energy: -0.432 local terms energy: -65.566260 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -97.551852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.551852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.551852 (E_RNA) where: Base-Base interactions energy: -42.373 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.370 local terms energy: -54.808559 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -11.873 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -87.151414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.151414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.151414 (E_RNA) where: Base-Base interactions energy: -22.468 where: short stacking energy: -15.181 Base-Backbone interact. energy: -0.120 local terms energy: -64.563551 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -255.527197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.527197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.527197 (E_RNA) where: Base-Base interactions energy: -164.051 where: short stacking energy: -77.221 Base-Backbone interact. energy: -0.006 local terms energy: -91.470756 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -24.156 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -261.073925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.073925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.073925 (E_RNA) where: Base-Base interactions energy: -175.073 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.012 local terms energy: -85.989744 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -240.507642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.507642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.507642 (E_RNA) where: Base-Base interactions energy: -161.353 where: short stacking energy: -65.575 Base-Backbone interact. energy: 0.780 local terms energy: -79.934742 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -232.465669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.465669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.465669 (E_RNA) where: Base-Base interactions energy: -149.534 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.116 local terms energy: -82.815938 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -23.205 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -144.202685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.202685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.202685 (E_RNA) where: Base-Base interactions energy: -82.289 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.184 local terms energy: -61.729520 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -203.367334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.367334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.367334 (E_RNA) where: Base-Base interactions energy: -132.742 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.358 local terms energy: -70.267521 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -99.029637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.029637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.029637 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -35.837 Base-Backbone interact. energy: -0.053 local terms energy: -59.438668 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -92.718260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.718260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.718260 (E_RNA) where: Base-Base interactions energy: -30.897 where: short stacking energy: -30.897 Base-Backbone interact. energy: -0.350 local terms energy: -61.471745 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -83.827024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.827024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.827024 (E_RNA) where: Base-Base interactions energy: -26.186 where: short stacking energy: -21.244 Base-Backbone interact. energy: 2.644 local terms energy: -60.284466 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -88.853560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.853560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.853560 (E_RNA) where: Base-Base interactions energy: -29.021 where: short stacking energy: -25.791 Base-Backbone interact. energy: -0.077 local terms energy: -59.755618 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -262.888676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.888676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.888676 (E_RNA) where: Base-Base interactions energy: -171.224 where: short stacking energy: -74.447 Base-Backbone interact. energy: -0.003 local terms energy: -91.661729 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -258.754338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.754338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.754338 (E_RNA) where: Base-Base interactions energy: -168.733 where: short stacking energy: -76.330 Base-Backbone interact. energy: -0.022 local terms energy: -89.999162 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -234.638233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.638233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.638233 (E_RNA) where: Base-Base interactions energy: -148.771 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.077 local terms energy: -85.790342 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.603 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -232.379131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.379131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.379131 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -54.772 Base-Backbone interact. energy: -0.153 local terms energy: -78.444174 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -196.242763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.242763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.242763 (E_RNA) where: Base-Base interactions energy: -123.502 where: short stacking energy: -48.759 Base-Backbone interact. energy: 0.344 local terms energy: -73.085355 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -14.956 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -146.370168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370168 (E_RNA) where: Base-Base interactions energy: -78.608 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.015 local terms energy: -67.747391 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -94.673582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.673582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.673582 (E_RNA) where: Base-Base interactions energy: -26.136 where: short stacking energy: -23.637 Base-Backbone interact. energy: -0.083 local terms energy: -68.455212 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -98.153073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.153073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.153073 (E_RNA) where: Base-Base interactions energy: -37.315 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.168 local terms energy: -60.669765 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -102.431493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.431493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.431493 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -41.113 Base-Backbone interact. energy: 0.668 local terms energy: -60.169552 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -85.771577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.771577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.771577 (E_RNA) where: Base-Base interactions energy: -30.934 where: short stacking energy: -27.209 Base-Backbone interact. energy: -0.721 local terms energy: -54.116922 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -254.642797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.642797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.642797 (E_RNA) where: Base-Base interactions energy: -166.426 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.286 local terms energy: -87.931473 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -249.405487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.405487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.405487 (E_RNA) where: Base-Base interactions energy: -151.841 where: short stacking energy: -75.532 Base-Backbone interact. energy: 0.280 local terms energy: -97.844833 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -248.036991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.036991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.036991 (E_RNA) where: Base-Base interactions energy: -158.833 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.001 local terms energy: -89.203353 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -236.954232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.954232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.954232 (E_RNA) where: Base-Base interactions energy: -142.871 where: short stacking energy: -60.098 Base-Backbone interact. energy: -0.170 local terms energy: -93.913270 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -119.381228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.381228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.381228 (E_RNA) where: Base-Base interactions energy: -60.684 where: short stacking energy: -43.648 Base-Backbone interact. energy: 0.681 local terms energy: -59.378679 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -1.697 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -130.684851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.684851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.684851 (E_RNA) where: Base-Base interactions energy: -66.875 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.156 local terms energy: -63.654160 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -91.497883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.497883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.497883 (E_RNA) where: Base-Base interactions energy: -39.974 where: short stacking energy: -25.382 Base-Backbone interact. energy: 0.343 local terms energy: -51.867265 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: 2.487 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -93.168707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.168707 (E_RNA) where: Base-Base interactions energy: -40.992 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.275 local terms energy: -51.901387 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: 2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -91.687402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.687402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.687402 (E_RNA) where: Base-Base interactions energy: -31.309 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.161 local terms energy: -60.217449 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -84.747570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.747570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.747570 (E_RNA) where: Base-Base interactions energy: -31.348 where: short stacking energy: -20.084 Base-Backbone interact. energy: -0.859 local terms energy: -52.540529 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -263.033158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.033158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.033158 (E_RNA) where: Base-Base interactions energy: -166.436 where: short stacking energy: -76.714 Base-Backbone interact. energy: -0.004 local terms energy: -96.593445 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -249.042922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.042922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.042922 (E_RNA) where: Base-Base interactions energy: -156.318 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.160 local terms energy: -92.564754 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -9.416 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -243.021907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.021907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.021907 (E_RNA) where: Base-Base interactions energy: -153.223 where: short stacking energy: -69.045 Base-Backbone interact. energy: -0.002 local terms energy: -89.797332 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -23.726 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: 440 Temperature: 1.050000 Total energy: -245.700603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.700603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.700603 (E_RNA) where: Base-Base interactions energy: -163.222 where: short stacking energy: -68.504 Base-Backbone interact. energy: 0.107 local terms energy: -82.586009 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -10.289 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -144.408854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.408854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.408854 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -38.598 Base-Backbone interact. energy: -0.734 local terms energy: -68.163829 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -10.166 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -111.972694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.972694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.972694 (E_RNA) where: Base-Base interactions energy: -51.793 where: short stacking energy: -34.611 Base-Backbone interact. energy: -0.160 local terms energy: -60.019689 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -91.097075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.097075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.097075 (E_RNA) where: Base-Base interactions energy: -39.051 where: short stacking energy: -30.081 Base-Backbone interact. energy: -0.162 local terms energy: -51.883465 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -98.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.172764 (E_RNA) where: Base-Base interactions energy: -33.134 where: short stacking energy: -33.134 Base-Backbone interact. energy: 2.119 local terms energy: -67.157585 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -82.628263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.628263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.628263 (E_RNA) where: Base-Base interactions energy: -24.344 where: short stacking energy: -16.799 Base-Backbone interact. energy: -0.230 local terms energy: -58.054222 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: 0.204 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -82.408357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.408357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.408357 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -25.142 Base-Backbone interact. energy: -0.087 local terms energy: -47.107932 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -261.956408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.956408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.956408 (E_RNA) where: Base-Base interactions energy: -171.077 where: short stacking energy: -77.530 Base-Backbone interact. energy: -0.005 local terms energy: -90.874549 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -9.947 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -252.022136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.022136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.022136 (E_RNA) where: Base-Base interactions energy: -161.768 where: short stacking energy: -71.928 Base-Backbone interact. energy: 1.210 local terms energy: -91.464243 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -12.624 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -239.189329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.189329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.189329 (E_RNA) where: Base-Base interactions energy: -145.076 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.002 local terms energy: -94.111469 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -245.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.952268 (E_RNA) where: Base-Base interactions energy: -153.504 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.257 local terms energy: -92.191270 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -20.513 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: 441 Temperature: 1.100000 Total energy: -119.352537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.352537 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.037 local terms energy: -74.821871 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -88.244489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.244489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.244489 (E_RNA) where: Base-Base interactions energy: -36.287 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.207 local terms energy: -51.750747 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -101.705655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.705655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.705655 (E_RNA) where: Base-Base interactions energy: -41.553 where: short stacking energy: -31.750 Base-Backbone interact. energy: -0.144 local terms energy: -60.008686 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -84.575043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.575043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.575043 (E_RNA) where: Base-Base interactions energy: -31.770 where: short stacking energy: -13.059 Base-Backbone interact. energy: -1.140 local terms energy: -51.664328 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -3.441 tors. eta vs tors. theta energy: 3.216 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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -92.673722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.673722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.673722 (E_RNA) where: Base-Base interactions energy: -27.067 where: short stacking energy: -24.177 Base-Backbone interact. energy: -0.474 local terms energy: -65.133435 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: 2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -106.341524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.341524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.341524 (E_RNA) where: Base-Base interactions energy: -48.948 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.175 local terms energy: -57.219347 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -256.712083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.712083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.712083 (E_RNA) where: Base-Base interactions energy: -170.886 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.128 local terms energy: -85.697592 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -25.649 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -262.359200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.359200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.359200 (E_RNA) where: Base-Base interactions energy: -174.708 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.089 local terms energy: -87.562855 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -253.154800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.154800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.154800 (E_RNA) where: Base-Base interactions energy: -159.737 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.002 local terms energy: -93.415728 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -231.203673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.203673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.203673 (E_RNA) where: Base-Base interactions energy: -149.494 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.103 local terms energy: -81.606756 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -103.128537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.128537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.128537 (E_RNA) where: Base-Base interactions energy: -42.183 where: short stacking energy: -40.605 Base-Backbone interact. energy: -1.477 local terms energy: -59.468648 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -9.753 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -102.599900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.599900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.599900 (E_RNA) where: Base-Base interactions energy: -34.962 where: short stacking energy: -26.281 Base-Backbone interact. energy: -1.428 local terms energy: -66.209893 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -98.937487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.937487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.937487 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.186 local terms energy: -66.837008 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -87.604389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.604389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.604389 (E_RNA) where: Base-Base interactions energy: -32.702 where: short stacking energy: -31.880 Base-Backbone interact. energy: -1.015 local terms energy: -53.887448 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -1.134 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -86.116887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.116887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.116887 (E_RNA) where: Base-Base interactions energy: -28.427 where: short stacking energy: -25.188 Base-Backbone interact. energy: -1.261 local terms energy: -56.428741 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -84.049290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.049290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.049290 (E_RNA) where: Base-Base interactions energy: -32.085 where: short stacking energy: -25.336 Base-Backbone interact. energy: -0.142 local terms energy: -51.823075 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -252.499244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.499244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.499244 (E_RNA) where: Base-Base interactions energy: -172.962 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.210 local terms energy: -79.327722 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -21.903 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: 443 Temperature: 0.950000 Total energy: -259.007404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.007404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.007404 (E_RNA) where: Base-Base interactions energy: -162.538 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.002 local terms energy: -96.467138 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -254.827757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.827757 (E_RNA) where: Base-Base interactions energy: -156.157 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.124 local terms energy: -98.546737 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -230.852124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.852124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.852124 (E_RNA) where: Base-Base interactions energy: -147.759 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.009 local terms energy: -83.083702 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -13.732 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: 443 Temperature: 1.100000 Total energy: -126.106878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.106878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.106878 (E_RNA) where: Base-Base interactions energy: -62.145 where: short stacking energy: -30.239 Base-Backbone interact. energy: 0.672 local terms energy: -64.633608 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -125.527297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.527297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.527297 (E_RNA) where: Base-Base interactions energy: -58.590 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.238 local terms energy: -66.699784 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -8.748 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -91.333212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.333212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.333212 (E_RNA) where: Base-Base interactions energy: -25.808 where: short stacking energy: -25.808 Base-Backbone interact. energy: -0.877 local terms energy: -64.647621 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -88.560910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.560910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.560910 (E_RNA) where: Base-Base interactions energy: -29.894 where: short stacking energy: -27.515 Base-Backbone interact. energy: -0.239 local terms energy: -58.427293 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -116.999319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.999319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.999319 (E_RNA) where: Base-Base interactions energy: -64.513 where: short stacking energy: -26.248 Base-Backbone interact. energy: 0.290 local terms energy: -52.776742 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -4.999 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: 443 Temperature: 1.350000 Total energy: -87.101977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.101977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.101977 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -19.270 Base-Backbone interact. energy: -0.271 local terms energy: -56.814805 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -257.933774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.933774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.933774 (E_RNA) where: Base-Base interactions energy: -164.581 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.026 local terms energy: -93.326463 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -254.889789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.889789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.889789 (E_RNA) where: Base-Base interactions energy: -154.847 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.054 local terms energy: -99.989059 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -247.623361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.623361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.623361 (E_RNA) where: Base-Base interactions energy: -160.549 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.005 local terms energy: -87.069607 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -240.122694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.122694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.122694 (E_RNA) where: Base-Base interactions energy: -153.980 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.032 local terms energy: -86.110819 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -11.114 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -120.057092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.057092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.057092 (E_RNA) where: Base-Base interactions energy: -60.815 where: short stacking energy: -42.619 Base-Backbone interact. energy: -0.111 local terms energy: -59.130997 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -3.733 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -123.256310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.256310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.256310 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -39.988 Base-Backbone interact. energy: 1.334 local terms energy: -69.991390 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -99.854423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.854423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.854423 (E_RNA) where: Base-Base interactions energy: -39.432 where: short stacking energy: -29.775 Base-Backbone interact. energy: -1.387 local terms energy: -59.036125 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: 6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -94.825208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.825208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.825208 (E_RNA) where: Base-Base interactions energy: -35.212 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.166 local terms energy: -59.447062 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -11.583 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -115.033144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033144 (E_RNA) where: Base-Base interactions energy: -64.631 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.205 local terms energy: -50.197064 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -1.230 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -83.300487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.300487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.300487 (E_RNA) where: Base-Base interactions energy: -20.969 where: short stacking energy: -17.337 Base-Backbone interact. energy: -0.248 local terms energy: -62.083459 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -266.733330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.733330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733330 (E_RNA) where: Base-Base interactions energy: -167.518 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.018 local terms energy: -99.197411 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -266.642907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.642907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.642907 (E_RNA) where: Base-Base interactions energy: -173.041 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.002 local terms energy: -93.599325 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -8.613 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -238.409356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.409356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.409356 (E_RNA) where: Base-Base interactions energy: -160.207 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.009 local terms energy: -78.193265 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -240.419924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.419924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.419924 (E_RNA) where: Base-Base interactions energy: -161.334 where: short stacking energy: -76.606 Base-Backbone interact. energy: -0.052 local terms energy: -79.033673 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -24.324 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -106.099747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.099747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.099747 (E_RNA) where: Base-Base interactions energy: -45.957 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.070 local terms energy: -60.072590 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -108.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.574485 (E_RNA) where: Base-Base interactions energy: -50.069 where: short stacking energy: -44.018 Base-Backbone interact. energy: -0.661 local terms energy: -57.844239 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -12.086 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -93.965934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.965934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.965934 (E_RNA) where: Base-Base interactions energy: -34.597 where: short stacking energy: -30.413 Base-Backbone interact. energy: -0.820 local terms energy: -58.549146 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -90.630063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630063 (E_RNA) where: Base-Base interactions energy: -30.280 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.095 local terms energy: -60.254638 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -98.837517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.837517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.837517 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.338 local terms energy: -51.710230 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -94.660602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.660602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.660602 (E_RNA) where: Base-Base interactions energy: -35.150 where: short stacking energy: -35.150 Base-Backbone interact. energy: -0.390 local terms energy: -59.120142 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -267.920590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.920590 (E_RNA) where: Base-Base interactions energy: -170.344 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.012 local terms energy: -97.564967 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -255.675953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.675953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.675953 (E_RNA) where: Base-Base interactions energy: -164.663 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.006 local terms energy: -91.006866 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -23.620 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -245.060353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.060353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.060353 (E_RNA) where: Base-Base interactions energy: -163.368 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.002 local terms energy: -81.690629 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -235.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.149690 (E_RNA) where: Base-Base interactions energy: -157.703 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.041 local terms energy: -77.405227 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -108.831454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.831454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.831454 (E_RNA) where: Base-Base interactions energy: -37.382 where: short stacking energy: -27.548 Base-Backbone interact. energy: -0.038 local terms energy: -71.411866 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -107.968311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.968311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.968311 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.050 local terms energy: -63.857448 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -102.614471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.614471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.614471 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.072 local terms energy: -47.537673 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -2.445 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -94.247886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.247886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.247886 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -39.414 Base-Backbone interact. energy: 1.007 local terms energy: -52.502726 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -85.843418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.843418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.843418 (E_RNA) where: Base-Base interactions energy: -25.973 where: short stacking energy: -25.973 Base-Backbone interact. energy: -0.085 local terms energy: -59.785049 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -6.787 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: 446 Temperature: 1.350000 Total energy: -86.205249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.205249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.205249 (E_RNA) where: Base-Base interactions energy: -29.967 where: short stacking energy: -26.583 Base-Backbone interact. energy: -1.589 local terms energy: -54.649252 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -263.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.482720 (E_RNA) where: Base-Base interactions energy: -167.045 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.006 local terms energy: -96.431809 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -250.041547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.041547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.041547 (E_RNA) where: Base-Base interactions energy: -162.451 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.054 local terms energy: -87.536428 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -235.279869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.279869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.279869 (E_RNA) where: Base-Base interactions energy: -153.571 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.011 local terms energy: -81.698321 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -8.452 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -232.916151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.916151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916151 (E_RNA) where: Base-Base interactions energy: -149.805 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.057 local terms energy: -83.053715 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -116.293085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.293085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.293085 (E_RNA) where: Base-Base interactions energy: -50.681 where: short stacking energy: -49.728 Base-Backbone interact. energy: -0.015 local terms energy: -65.597582 where: bonds (distance) C4'-P energy: -8.831 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -111.622825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.622825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.622825 (E_RNA) where: Base-Base interactions energy: -41.730 where: short stacking energy: -40.214 Base-Backbone interact. energy: 1.601 local terms energy: -71.494373 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -106.270791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.270791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.270791 (E_RNA) where: Base-Base interactions energy: -45.406 where: short stacking energy: -24.987 Base-Backbone interact. energy: -0.107 local terms energy: -60.757986 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -92.160489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.160489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.160489 (E_RNA) where: Base-Base interactions energy: -31.505 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.112 local terms energy: -60.543196 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -9.596 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -82.693921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.693921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.693921 (E_RNA) where: Base-Base interactions energy: -28.118 where: short stacking energy: -22.523 Base-Backbone interact. energy: -0.247 local terms energy: -54.329522 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -87.754893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.754893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.754893 (E_RNA) where: Base-Base interactions energy: -33.817 where: short stacking energy: -22.048 Base-Backbone interact. energy: -0.259 local terms energy: -53.678319 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -262.163533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.163533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.163533 (E_RNA) where: Base-Base interactions energy: -166.309 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.153 local terms energy: -95.701102 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.862 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -244.194683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.194683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.194683 (E_RNA) where: Base-Base interactions energy: -157.610 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.069 local terms energy: -86.515342 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -245.497129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.497129 (E_RNA) where: Base-Base interactions energy: -155.647 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.006 local terms energy: -89.844885 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.694 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -237.274763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.274763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.274763 (E_RNA) where: Base-Base interactions energy: -155.216 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.005 local terms energy: -82.053377 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -107.514792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.514792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.514792 (E_RNA) where: Base-Base interactions energy: -42.877 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.632 local terms energy: -64.005367 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -8.191 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: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -115.736885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.736885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.736885 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -36.861 Base-Backbone interact. energy: -0.159 local terms energy: -65.797625 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -93.495512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.495512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.495512 (E_RNA) where: Base-Base interactions energy: -36.435 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.155 local terms energy: -56.905517 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.532 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: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -87.607313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.607313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.607313 (E_RNA) where: Base-Base interactions energy: -33.368 where: short stacking energy: -33.368 Base-Backbone interact. energy: -0.004 local terms energy: -54.234870 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -7.576 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -82.522434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.522434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.522434 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -30.976 Base-Backbone interact. energy: -0.242 local terms energy: -50.492737 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -90.628368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.628368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.628368 (E_RNA) where: Base-Base interactions energy: -38.449 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.465 local terms energy: -51.714227 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: 1.525 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -257.327453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.327453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.327453 (E_RNA) where: Base-Base interactions energy: -166.803 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.019 local terms energy: -90.505510 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -242.336053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.336053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.336053 (E_RNA) where: Base-Base interactions energy: -156.563 where: short stacking energy: -73.571 Base-Backbone interact. energy: -0.169 local terms energy: -85.603859 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -6.425 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -253.591025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.591025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.591025 (E_RNA) where: Base-Base interactions energy: -167.420 where: short stacking energy: -81.496 Base-Backbone interact. energy: 0.424 local terms energy: -86.594584 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -9.709 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -247.607740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.607740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.607740 (E_RNA) where: Base-Base interactions energy: -154.656 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.024 local terms energy: -92.927192 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -26.155 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -111.475627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.475627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.475627 (E_RNA) where: Base-Base interactions energy: -41.411 where: short stacking energy: -33.352 Base-Backbone interact. energy: 0.148 local terms energy: -70.212745 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -9.555 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: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -108.280482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280482 (E_RNA) where: Base-Base interactions energy: -45.699 where: short stacking energy: -45.629 Base-Backbone interact. energy: -0.117 local terms energy: -62.464449 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -9.500 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -112.402466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.402466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.402466 (E_RNA) where: Base-Base interactions energy: -49.298 where: short stacking energy: -43.665 Base-Backbone interact. energy: -0.221 local terms energy: -62.883175 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -88.338170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.338170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.338170 (E_RNA) where: Base-Base interactions energy: -21.513 where: short stacking energy: -21.513 Base-Backbone interact. energy: -0.055 local terms energy: -66.769941 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -84.535943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.535943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.535943 (E_RNA) where: Base-Base interactions energy: -35.637 where: short stacking energy: -22.463 Base-Backbone interact. energy: -0.208 local terms energy: -48.690571 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -89.264468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.264468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.264468 (E_RNA) where: Base-Base interactions energy: -36.524 where: short stacking energy: -24.851 Base-Backbone interact. energy: -0.149 local terms energy: -52.591584 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -254.045433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.045433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.045433 (E_RNA) where: Base-Base interactions energy: -161.473 where: short stacking energy: -76.186 Base-Backbone interact. energy: -0.073 local terms energy: -92.498740 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -260.128608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.128608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.128608 (E_RNA) where: Base-Base interactions energy: -165.316 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.019 local terms energy: -94.793822 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -238.979190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.979190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.979190 (E_RNA) where: Base-Base interactions energy: -153.188 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.036 local terms energy: -85.754677 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -245.138928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.138928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.138928 (E_RNA) where: Base-Base interactions energy: -155.175 where: short stacking energy: -71.529 Base-Backbone interact. energy: 0.199 local terms energy: -90.163337 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -20.540 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -107.721944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.721944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.721944 (E_RNA) where: Base-Base interactions energy: -46.301 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.141 local terms energy: -61.279084 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -6.024 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -99.801496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.801496 (E_RNA) where: Base-Base interactions energy: -32.776 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.376 local terms energy: -66.649503 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.140 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -128.977455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.977455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.977455 (E_RNA) where: Base-Base interactions energy: -60.290 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.134 local terms energy: -68.553338 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -8.054 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -84.520592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.520592 (E_RNA) where: Base-Base interactions energy: -36.090 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.210 local terms energy: -48.220257 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -2.126 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -79.609593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.609593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.609593 (E_RNA) where: Base-Base interactions energy: -36.611 where: short stacking energy: -33.517 Base-Backbone interact. energy: -0.111 local terms energy: -42.887449 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: 1.189 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -78.433053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.433053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.433053 (E_RNA) where: Base-Base interactions energy: -30.448 where: short stacking energy: -11.305 Base-Backbone interact. energy: -0.199 local terms energy: -47.786216 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: 6.383 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: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -258.356920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.356920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.356920 (E_RNA) where: Base-Base interactions energy: -168.922 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.007 local terms energy: -89.428218 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -11.752 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -236.342750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.342750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.342750 (E_RNA) where: Base-Base interactions energy: -150.311 where: short stacking energy: -69.278 Base-Backbone interact. energy: -0.002 local terms energy: -86.030325 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -247.980036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.980036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.980036 (E_RNA) where: Base-Base interactions energy: -156.626 where: short stacking energy: -72.309 Base-Backbone interact. energy: -0.027 local terms energy: -91.326524 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -22.645 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -238.628309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.628309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628309 (E_RNA) where: Base-Base interactions energy: -154.758 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.104 local terms energy: -83.766159 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -7.820 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -120.544506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.544506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.544506 (E_RNA) where: Base-Base interactions energy: -47.829 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.432 local terms energy: -72.282911 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -105.939718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.939718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.939718 (E_RNA) where: Base-Base interactions energy: -31.672 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.042 local terms energy: -74.224882 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -118.063178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.063178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.063178 (E_RNA) where: Base-Base interactions energy: -56.825 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.902 local terms energy: -60.335547 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -5.471 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -83.806272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.806272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.806272 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.386 local terms energy: -48.183020 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: 2.264 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: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -95.726755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.726755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.726755 (E_RNA) where: Base-Base interactions energy: -43.534 where: short stacking energy: -32.979 Base-Backbone interact. energy: -0.177 local terms energy: -52.016523 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: 3.644 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -85.997413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.997413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.997413 (E_RNA) where: Base-Base interactions energy: -33.471 where: short stacking energy: -23.290 Base-Backbone interact. energy: 0.785 local terms energy: -53.311752 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -4.915 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -251.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.036535 (E_RNA) where: Base-Base interactions energy: -157.677 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.009 local terms energy: -93.350150 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -23.437 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -258.208392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.208392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.208392 (E_RNA) where: Base-Base interactions energy: -166.864 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.032 local terms energy: -91.312676 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -23.685 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -233.015581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.015581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.015581 (E_RNA) where: Base-Base interactions energy: -151.279 where: short stacking energy: -59.953 Base-Backbone interact. energy: -0.073 local terms energy: -81.664399 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -12.452 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: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -248.337683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.337683 (E_RNA) where: Base-Base interactions energy: -163.187 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.019 local terms energy: -85.131588 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -11.867 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -114.456865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.456865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.456865 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -39.486 Base-Backbone interact. energy: 1.336 local terms energy: -69.967525 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -92.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.331991 (E_RNA) where: Base-Base interactions energy: -31.117 where: short stacking energy: -20.419 Base-Backbone interact. energy: 1.008 local terms energy: -62.222306 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -7.455 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: 452 Temperature: 1.200000 Total energy: -95.842438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.842438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842438 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -24.913 Base-Backbone interact. energy: -0.523 local terms energy: -62.981380 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -101.647135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.647135 (E_RNA) where: Base-Base interactions energy: -44.977 where: short stacking energy: -43.326 Base-Backbone interact. energy: 0.114 local terms energy: -56.784605 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -86.581410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.581410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.581410 (E_RNA) where: Base-Base interactions energy: -29.838 where: short stacking energy: -28.247 Base-Backbone interact. energy: -0.171 local terms energy: -56.572679 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -95.216828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.216828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.216828 (E_RNA) where: Base-Base interactions energy: -41.892 where: short stacking energy: -23.686 Base-Backbone interact. energy: -0.200 local terms energy: -53.124324 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -255.301960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.301960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.301960 (E_RNA) where: Base-Base interactions energy: -164.969 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.067 local terms energy: -90.265372 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -255.695146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.695146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.695146 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -76.639 Base-Backbone interact. energy: -0.636 local terms energy: -93.263578 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -14.285 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: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -242.262168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.262168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.262168 (E_RNA) where: Base-Base interactions energy: -166.208 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.069 local terms energy: -75.984965 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -239.156036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.156036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.156036 (E_RNA) where: Base-Base interactions energy: -159.282 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.094 local terms energy: -79.779747 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -128.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594711 (E_RNA) where: Base-Base interactions energy: -55.390 where: short stacking energy: -44.411 Base-Backbone interact. energy: -0.169 local terms energy: -73.035388 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -100.836056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.836056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.836056 (E_RNA) where: Base-Base interactions energy: -45.561 where: short stacking energy: -26.478 Base-Backbone interact. energy: -0.248 local terms energy: -55.026921 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -94.497187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.497187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.497187 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -27.215 Base-Backbone interact. energy: -1.439 local terms energy: -58.700757 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -89.234065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.234065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.234065 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -27.909 Base-Backbone interact. energy: 0.481 local terms energy: -53.318023 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -1.396 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: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -92.974228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.974228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.974228 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -32.044 Base-Backbone interact. energy: -0.164 local terms energy: -59.652439 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -87.818619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.818619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.818619 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -21.504 Base-Backbone interact. energy: -0.127 local terms energy: -55.822735 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -2.055 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -260.500721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.500721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.500721 (E_RNA) where: Base-Base interactions energy: -171.396 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.119 local terms energy: -88.986180 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -22.277 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -253.311546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.311546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.311546 (E_RNA) where: Base-Base interactions energy: -159.644 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.063 local terms energy: -93.604895 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -247.175221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.175221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.175221 (E_RNA) where: Base-Base interactions energy: -165.445 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.015 local terms energy: -81.715516 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -242.274452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.274452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.274452 (E_RNA) where: Base-Base interactions energy: -153.492 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.015 local terms energy: -88.767292 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -22.339 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -110.308857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.308857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.308857 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -40.981 Base-Backbone interact. energy: -0.255 local terms energy: -60.361358 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -10.146 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -124.471231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.471231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.471231 (E_RNA) where: Base-Base interactions energy: -61.183 where: short stacking energy: -29.161 Base-Backbone interact. energy: -0.147 local terms energy: -63.140763 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -93.029785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.029785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.029785 (E_RNA) where: Base-Base interactions energy: -37.961 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.302 local terms energy: -54.766159 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -98.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.432085 (E_RNA) where: Base-Base interactions energy: -27.743 where: short stacking energy: -20.742 Base-Backbone interact. energy: -0.806 local terms energy: -69.882619 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -87.414985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.414985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.414985 (E_RNA) where: Base-Base interactions energy: -32.698 where: short stacking energy: -28.520 Base-Backbone interact. energy: -0.656 local terms energy: -54.060431 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -14.903 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -88.124991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.124991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.124991 (E_RNA) where: Base-Base interactions energy: -33.666 where: short stacking energy: -27.662 Base-Backbone interact. energy: -0.386 local terms energy: -54.073283 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -257.088239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.088239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.088239 (E_RNA) where: Base-Base interactions energy: -168.773 where: short stacking energy: -77.411 Base-Backbone interact. energy: -0.069 local terms energy: -88.246940 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -246.759687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.759687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.759687 (E_RNA) where: Base-Base interactions energy: -160.624 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.162 local terms energy: -85.972946 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -22.056 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -239.626728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.626728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.626728 (E_RNA) where: Base-Base interactions energy: -153.922 where: short stacking energy: -76.595 Base-Backbone interact. energy: -0.097 local terms energy: -85.606796 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -24.503 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -229.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.986215 (E_RNA) where: Base-Base interactions energy: -148.804 where: short stacking energy: -67.066 Base-Backbone interact. energy: 0.053 local terms energy: -81.235399 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -132.514350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.514350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.514350 (E_RNA) where: Base-Base interactions energy: -62.673 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.065 local terms energy: -69.776040 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -127.991772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.991772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.991772 (E_RNA) where: Base-Base interactions energy: -64.060 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.210 local terms energy: -63.722110 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -9.709 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -109.154148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.154148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154148 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -22.019 Base-Backbone interact. energy: -0.413 local terms energy: -59.842386 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -93.003392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.003392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.003392 (E_RNA) where: Base-Base interactions energy: -38.007 where: short stacking energy: -32.540 Base-Backbone interact. energy: -0.677 local terms energy: -54.319094 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -81.229074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.229074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.229074 (E_RNA) where: Base-Base interactions energy: -29.179 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.168 local terms energy: -51.881842 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -72.622228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.622228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.622228 (E_RNA) where: Base-Base interactions energy: -27.921 where: short stacking energy: -16.241 Base-Backbone interact. energy: -0.196 local terms energy: -44.505562 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -264.790341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.790341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.790341 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.003 local terms energy: -89.716052 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -242.751945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.751945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.751945 (E_RNA) where: Base-Base interactions energy: -158.322 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.071 local terms energy: -84.358952 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -239.710159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.710159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.710159 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.300 local terms energy: -80.079844 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -227.240021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.240021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.240021 (E_RNA) where: Base-Base interactions energy: -147.173 where: short stacking energy: -53.396 Base-Backbone interact. energy: 2.263 local terms energy: -82.330737 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -18.368 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -121.977878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.977878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.977878 (E_RNA) where: Base-Base interactions energy: -55.259 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.180 local terms energy: -66.538782 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -9.619 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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -175.777607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.777607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.777607 (E_RNA) where: Base-Base interactions energy: -110.541 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.015 local terms energy: -65.220922 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -95.515062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.515062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.515062 (E_RNA) where: Base-Base interactions energy: -31.536 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.185 local terms energy: -63.794327 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -13.549 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -98.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.446776 (E_RNA) where: Base-Base interactions energy: -34.877 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.149 local terms energy: -63.421095 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -81.936818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.936818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.936818 (E_RNA) where: Base-Base interactions energy: -27.102 where: short stacking energy: -15.170 Base-Backbone interact. energy: -0.637 local terms energy: -54.197713 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: 2.506 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -99.273356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.273356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.273356 (E_RNA) where: Base-Base interactions energy: -40.523 where: short stacking energy: -22.306 Base-Backbone interact. energy: 1.167 local terms energy: -59.917001 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -3.954 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -268.364487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.364487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.364487 (E_RNA) where: Base-Base interactions energy: -173.881 where: short stacking energy: -84.173 Base-Backbone interact. energy: -0.006 local terms energy: -94.477106 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -243.418589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.418589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.418589 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -73.064 Base-Backbone interact. energy: -0.725 local terms energy: -89.025935 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -244.807297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.807297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.807297 (E_RNA) where: Base-Base interactions energy: -158.384 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.549 local terms energy: -85.873578 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -231.085590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.085590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.085590 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.038 local terms energy: -78.557877 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -120.683653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.683653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.683653 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.116 local terms energy: -58.338743 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -163.455360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.455360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.455360 (E_RNA) where: Base-Base interactions energy: -105.460 where: short stacking energy: -49.627 Base-Backbone interact. energy: -1.063 local terms energy: -56.931698 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -10.734 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -103.035307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.035307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.035307 (E_RNA) where: Base-Base interactions energy: -49.988 where: short stacking energy: -32.888 Base-Backbone interact. energy: -0.174 local terms energy: -52.873617 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -3.714 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -93.126136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.126136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.126136 (E_RNA) where: Base-Base interactions energy: -37.810 where: short stacking energy: -29.203 Base-Backbone interact. energy: -0.035 local terms energy: -55.280941 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -1.113 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -105.159831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.159831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.159831 (E_RNA) where: Base-Base interactions energy: -43.300 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.381 local terms energy: -61.479750 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -2.769 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -111.803107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.803107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.803107 (E_RNA) where: Base-Base interactions energy: -54.271 where: short stacking energy: -25.722 Base-Backbone interact. energy: 0.576 local terms energy: -58.108558 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -13.703 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -252.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.858554 (E_RNA) where: Base-Base interactions energy: -166.905 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.051 local terms energy: -85.902321 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -254.078098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.078098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.078098 (E_RNA) where: Base-Base interactions energy: -162.450 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.090 local terms energy: -91.537616 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -247.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.147648 (E_RNA) where: Base-Base interactions energy: -163.017 where: short stacking energy: -69.930 Base-Backbone interact. energy: -0.004 local terms energy: -84.126781 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -241.214725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.214725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.214725 (E_RNA) where: Base-Base interactions energy: -157.094 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.107 local terms energy: -84.012854 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -170.897359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.897359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.897359 (E_RNA) where: Base-Base interactions energy: -104.541 where: short stacking energy: -50.369 Base-Backbone interact. energy: -0.005 local terms energy: -66.352201 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -114.273676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.273676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.273676 (E_RNA) where: Base-Base interactions energy: -64.609 where: short stacking energy: -31.783 Base-Backbone interact. energy: -0.345 local terms energy: -49.319907 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -89.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.592843 (E_RNA) where: Base-Base interactions energy: -26.859 where: short stacking energy: -21.703 Base-Backbone interact. energy: -1.207 local terms energy: -61.527210 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -88.593349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.593349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.593349 (E_RNA) where: Base-Base interactions energy: -46.399 where: short stacking energy: -25.470 Base-Backbone interact. energy: 0.940 local terms energy: -43.134026 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: 4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -122.944648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.944648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.944648 (E_RNA) where: Base-Base interactions energy: -61.742 where: short stacking energy: -34.874 Base-Backbone interact. energy: -0.521 local terms energy: -60.681851 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -80.593588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.593588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.593588 (E_RNA) where: Base-Base interactions energy: -24.507 where: short stacking energy: -24.507 Base-Backbone interact. energy: -0.060 local terms energy: -56.026090 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -257.284546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.284546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284546 (E_RNA) where: Base-Base interactions energy: -166.573 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.006 local terms energy: -90.705515 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -241.213842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.213842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.213842 (E_RNA) where: Base-Base interactions energy: -156.224 where: short stacking energy: -70.110 Base-Backbone interact. energy: -0.019 local terms energy: -84.970561 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -250.366075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.366075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.366075 (E_RNA) where: Base-Base interactions energy: -167.641 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.003 local terms energy: -82.722607 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -238.202356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.202356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.202356 (E_RNA) where: Base-Base interactions energy: -158.191 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.011 local terms energy: -79.999780 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -188.330674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.330674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.330674 (E_RNA) where: Base-Base interactions energy: -108.692 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.056 local terms energy: -79.583013 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -16.133 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: 459 Temperature: 1.150000 Total energy: -110.218644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.218644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.218644 (E_RNA) where: Base-Base interactions energy: -41.482 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.057 local terms energy: -68.679620 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -91.667634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.667634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.667634 (E_RNA) where: Base-Base interactions energy: -36.198 where: short stacking energy: -20.473 Base-Backbone interact. energy: -0.905 local terms energy: -54.564286 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: 3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -86.690872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.690872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.690872 (E_RNA) where: Base-Base interactions energy: -28.946 where: short stacking energy: -23.988 Base-Backbone interact. energy: -0.284 local terms energy: -57.461512 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: 3.589 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -92.303381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.303381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.303381 (E_RNA) where: Base-Base interactions energy: -27.126 where: short stacking energy: -25.721 Base-Backbone interact. energy: -0.249 local terms energy: -64.928783 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 0.611 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: 459 Temperature: 1.350000 Total energy: -92.109774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.109774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.109774 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -28.538 Base-Backbone interact. energy: 0.096 local terms energy: -63.667330 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -250.791166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.791166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.791166 (E_RNA) where: Base-Base interactions energy: -156.872 where: short stacking energy: -72.638 Base-Backbone interact. energy: -0.004 local terms energy: -93.915782 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -24.602 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -245.028600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.028600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.028600 (E_RNA) where: Base-Base interactions energy: -162.743 where: short stacking energy: -74.884 Base-Backbone interact. energy: -0.313 local terms energy: -81.972663 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -248.811741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.811741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.811741 (E_RNA) where: Base-Base interactions energy: -158.982 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.876 local terms energy: -88.953603 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -246.937552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.937552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.937552 (E_RNA) where: Base-Base interactions energy: -159.720 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.018 local terms energy: -87.199172 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -182.662967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.662967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.662967 (E_RNA) where: Base-Base interactions energy: -116.078 where: short stacking energy: -58.775 Base-Backbone interact. energy: 0.753 local terms energy: -67.338374 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -102.801666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.801666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.801666 (E_RNA) where: Base-Base interactions energy: -45.486 where: short stacking energy: -32.378 Base-Backbone interact. energy: -0.050 local terms energy: -57.265362 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -4.887 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -102.725444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.725444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.725444 (E_RNA) where: Base-Base interactions energy: -37.790 where: short stacking energy: -18.617 Base-Backbone interact. energy: -0.475 local terms energy: -64.460299 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -97.790226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.790226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.790226 (E_RNA) where: Base-Base interactions energy: -42.582 where: short stacking energy: -33.279 Base-Backbone interact. energy: 0.976 local terms energy: -56.184159 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -91.443778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.443778 (E_RNA) where: Base-Base interactions energy: -29.503 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.212 local terms energy: -61.728768 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -3.010 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -82.029567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.029567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.029567 (E_RNA) where: Base-Base interactions energy: -27.676 where: short stacking energy: -21.213 Base-Backbone interact. energy: -0.503 local terms energy: -53.850303 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: 3.083 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -253.818125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.818125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.818125 (E_RNA) where: Base-Base interactions energy: -165.324 where: short stacking energy: -77.699 Base-Backbone interact. energy: 0.829 local terms energy: -89.323211 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -26.437 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -245.257714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.257714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.257714 (E_RNA) where: Base-Base interactions energy: -161.412 where: short stacking energy: -74.150 Base-Backbone interact. energy: 0.541 local terms energy: -84.386523 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -245.735941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.735941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.735941 (E_RNA) where: Base-Base interactions energy: -162.477 where: short stacking energy: -77.463 Base-Backbone interact. energy: -0.043 local terms energy: -83.215763 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -229.182668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.182668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.182668 (E_RNA) where: Base-Base interactions energy: -144.149 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.177 local terms energy: -84.856536 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -175.545283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.545283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.545283 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -57.341 Base-Backbone interact. energy: -0.077 local terms energy: -67.576157 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -123.806221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.806221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.806221 (E_RNA) where: Base-Base interactions energy: -67.042 where: short stacking energy: -37.570 Base-Backbone interact. energy: -0.443 local terms energy: -56.320830 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -116.359112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.359112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.359112 (E_RNA) where: Base-Base interactions energy: -50.735 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.669 local terms energy: -64.955516 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -88.819946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.819946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.819946 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -23.645 Base-Backbone interact. energy: 0.191 local terms energy: -49.403780 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -90.765984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.765984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.765984 (E_RNA) where: Base-Base interactions energy: -30.025 where: short stacking energy: -24.565 Base-Backbone interact. energy: -1.296 local terms energy: -59.444645 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -81.679516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.679516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.679516 (E_RNA) where: Base-Base interactions energy: -40.141 where: short stacking energy: -16.588 Base-Backbone interact. energy: 0.222 local terms energy: -41.760247 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -247.794247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.794247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.794247 (E_RNA) where: Base-Base interactions energy: -165.119 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.002 local terms energy: -82.673295 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -9.250 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -244.750499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.750499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.750499 (E_RNA) where: Base-Base interactions energy: -160.793 where: short stacking energy: -70.292 Base-Backbone interact. energy: -0.103 local terms energy: -83.853995 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -8.348 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -238.854329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.854329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.854329 (E_RNA) where: Base-Base interactions energy: -150.341 where: short stacking energy: -70.063 Base-Backbone interact. energy: -0.660 local terms energy: -87.852600 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -241.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.523531 (E_RNA) where: Base-Base interactions energy: -159.979 where: short stacking energy: -70.721 Base-Backbone interact. energy: 0.348 local terms energy: -81.893066 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -188.349331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.349331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.349331 (E_RNA) where: Base-Base interactions energy: -117.465 where: short stacking energy: -57.140 Base-Backbone interact. energy: -0.141 local terms energy: -70.743267 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -130.657530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.657530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.657530 (E_RNA) where: Base-Base interactions energy: -62.165 where: short stacking energy: -40.772 Base-Backbone interact. energy: -0.148 local terms energy: -68.344830 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -92.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.623854 (E_RNA) where: Base-Base interactions energy: -25.705 where: short stacking energy: -19.601 Base-Backbone interact. energy: -0.129 local terms energy: -66.789309 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -5.202 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: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -80.576799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.576799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.576799 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -24.688 Base-Backbone interact. energy: -0.256 local terms energy: -47.229789 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -2.796 tors. eta vs tors. theta energy: 3.613 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -92.319090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.319090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.319090 (E_RNA) where: Base-Base interactions energy: -33.980 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.031 local terms energy: -58.308799 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -85.097482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.097482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.097482 (E_RNA) where: Base-Base interactions energy: -25.724 where: short stacking energy: -21.691 Base-Backbone interact. energy: -0.032 local terms energy: -59.341330 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -2.583 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -240.510349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.510349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.510349 (E_RNA) where: Base-Base interactions energy: -160.201 where: short stacking energy: -64.762 Base-Backbone interact. energy: 0.090 local terms energy: -80.399240 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -239.131127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.131127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.131127 (E_RNA) where: Base-Base interactions energy: -154.295 where: short stacking energy: -72.207 Base-Backbone interact. energy: -0.185 local terms energy: -84.651279 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -17.905 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: 463 Temperature: 1.000000 Total energy: -239.726816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.726816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.726816 (E_RNA) where: Base-Base interactions energy: -161.309 where: short stacking energy: -69.873 Base-Backbone interact. energy: -0.685 local terms energy: -77.732706 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -12.149 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -247.476033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.476033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.476033 (E_RNA) where: Base-Base interactions energy: -160.239 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.464 local terms energy: -86.772548 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -184.037305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.037305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.037305 (E_RNA) where: Base-Base interactions energy: -113.546 where: short stacking energy: -52.336 Base-Backbone interact. energy: 0.718 local terms energy: -71.208574 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -103.379236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.379236 (E_RNA) where: Base-Base interactions energy: -46.014 where: short stacking energy: -36.020 Base-Backbone interact. energy: 0.174 local terms energy: -57.538888 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -93.820599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.820599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.820599 (E_RNA) where: Base-Base interactions energy: -28.092 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.221 local terms energy: -65.507458 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -100.259933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.259933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.259933 (E_RNA) where: Base-Base interactions energy: -31.655 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.195 local terms energy: -68.409828 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -7.737 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: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -88.057514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.057514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.057514 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -36.121 Base-Backbone interact. energy: -0.184 local terms energy: -51.752402 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -5.613 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -85.189108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.189108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.189108 (E_RNA) where: Base-Base interactions energy: -37.695 where: short stacking energy: -20.777 Base-Backbone interact. energy: -0.261 local terms energy: -47.232789 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -0.203 tors. eta vs tors. theta energy: 2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -247.640923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.640923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.640923 (E_RNA) where: Base-Base interactions energy: -160.294 where: short stacking energy: -72.684 Base-Backbone interact. energy: -0.231 local terms energy: -87.116131 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.608 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -249.884725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.884725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.884725 (E_RNA) where: Base-Base interactions energy: -159.639 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.119 local terms energy: -90.126440 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -23.548 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -242.966686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.966686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.966686 (E_RNA) where: Base-Base interactions energy: -156.056 where: short stacking energy: -76.188 Base-Backbone interact. energy: -0.051 local terms energy: -86.859111 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -11.211 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -238.488039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.488039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.488039 (E_RNA) where: Base-Base interactions energy: -154.817 where: short stacking energy: -72.532 Base-Backbone interact. energy: -0.022 local terms energy: -83.649515 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -174.547649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.547649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.547649 (E_RNA) where: Base-Base interactions energy: -106.127 where: short stacking energy: -49.423 Base-Backbone interact. energy: -0.372 local terms energy: -68.047920 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -6.871 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -112.164185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.164185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.164185 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -31.402 Base-Backbone interact. energy: 0.593 local terms energy: -61.699226 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -104.494643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.494643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.494643 (E_RNA) where: Base-Base interactions energy: -49.087 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.629 local terms energy: -54.778802 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.216 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: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -91.224668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.224668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.224668 (E_RNA) where: Base-Base interactions energy: -34.136 where: short stacking energy: -20.793 Base-Backbone interact. energy: -0.917 local terms energy: -56.171132 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -7.471 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -81.071000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.071000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.071000 (E_RNA) where: Base-Base interactions energy: -29.229 where: short stacking energy: -25.644 Base-Backbone interact. energy: 1.150 local terms energy: -52.991562 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -80.244293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.244293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.244293 (E_RNA) where: Base-Base interactions energy: -27.758 where: short stacking energy: -21.442 Base-Backbone interact. energy: -0.584 local terms energy: -51.902482 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: 0.375 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -250.808051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.808051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.808051 (E_RNA) where: Base-Base interactions energy: -161.267 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.272 local terms energy: -89.269086 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -243.303437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.303437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.303437 (E_RNA) where: Base-Base interactions energy: -154.894 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.369 local terms energy: -88.040506 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -22.810 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -252.847884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.847884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.847884 (E_RNA) where: Base-Base interactions energy: -162.289 where: short stacking energy: -76.276 Base-Backbone interact. energy: -0.026 local terms energy: -90.532994 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -232.849482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.849482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.849482 (E_RNA) where: Base-Base interactions energy: -147.898 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.092 local terms energy: -84.859807 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -179.883738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.883738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.883738 (E_RNA) where: Base-Base interactions energy: -91.679 where: short stacking energy: -50.581 Base-Backbone interact. energy: -0.075 local terms energy: -88.130016 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -118.102115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.102115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.102115 (E_RNA) where: Base-Base interactions energy: -53.681 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.599 local terms energy: -63.821472 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -105.260067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.260067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.260067 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -42.235 Base-Backbone interact. energy: 0.119 local terms energy: -61.162209 where: bonds (distance) C4'-P energy: -8.522 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -7.584 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -105.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.905572 (E_RNA) where: Base-Base interactions energy: -42.404 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.914 local terms energy: -62.587561 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -103.052464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.052464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052464 (E_RNA) where: Base-Base interactions energy: -54.484 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.352 local terms energy: -48.216542 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -80.538961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.538961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.538961 (E_RNA) where: Base-Base interactions energy: -26.331 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.110 local terms energy: -54.097221 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -262.785338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.785338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785338 (E_RNA) where: Base-Base interactions energy: -165.866 where: short stacking energy: -83.504 Base-Backbone interact. energy: -0.008 local terms energy: -96.911638 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -242.082539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.082539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.082539 (E_RNA) where: Base-Base interactions energy: -153.064 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.004 local terms energy: -89.014867 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -234.428895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.428895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.428895 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.008 local terms energy: -86.046908 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -11.167 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -240.288954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.288954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288954 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.020 local terms energy: -82.560829 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -179.547982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.547982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.547982 (E_RNA) where: Base-Base interactions energy: -107.616 where: short stacking energy: -58.287 Base-Backbone interact. energy: -0.639 local terms energy: -71.293127 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -10.486 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -117.562955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.562955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.562955 (E_RNA) where: Base-Base interactions energy: -54.962 where: short stacking energy: -23.719 Base-Backbone interact. energy: -0.906 local terms energy: -61.694695 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -2.445 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -94.264050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264050 (E_RNA) where: Base-Base interactions energy: -38.415 where: short stacking energy: -36.051 Base-Backbone interact. energy: -0.614 local terms energy: -55.234653 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -87.940911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.940911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.940911 (E_RNA) where: Base-Base interactions energy: -25.446 where: short stacking energy: -20.114 Base-Backbone interact. energy: -0.422 local terms energy: -62.072731 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -92.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.256961 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -19.252 Base-Backbone interact. energy: -0.220 local terms energy: -54.963984 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -7.230 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -83.794047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.794047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.794047 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -23.516 Base-Backbone interact. energy: -0.135 local terms energy: -51.512326 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -256.858637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.858637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.858637 (E_RNA) where: Base-Base interactions energy: -163.831 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.001 local terms energy: -93.026581 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -247.959806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.959806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.959806 (E_RNA) where: Base-Base interactions energy: -157.810 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.003 local terms energy: -90.146496 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -13.490 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: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -241.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.297241 (E_RNA) where: Base-Base interactions energy: -155.449 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.069 local terms energy: -85.779167 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -233.129467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.129467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.129467 (E_RNA) where: Base-Base interactions energy: -154.927 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.544 local terms energy: -77.658438 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -168.601275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.601275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.601275 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.722 local terms energy: -74.152601 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -12.189 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -94.540100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.540100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.540100 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -20.094 Base-Backbone interact. energy: -0.100 local terms energy: -61.083091 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -80.269292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.269292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.269292 (E_RNA) where: Base-Base interactions energy: -28.104 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.130 local terms energy: -52.035764 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: 1.346 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -95.809298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.809298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.809298 (E_RNA) where: Base-Base interactions energy: -40.270 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.166 local terms energy: -55.373419 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -78.556228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.556228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.556228 (E_RNA) where: Base-Base interactions energy: -24.961 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.363 local terms energy: -53.232676 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -5.834 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -98.275492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.275492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.275492 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.769 local terms energy: -60.360809 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -255.801537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.801537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.801537 (E_RNA) where: Base-Base interactions energy: -160.682 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.032 local terms energy: -95.087067 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -24.682 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -245.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.182587 (E_RNA) where: Base-Base interactions energy: -156.131 where: short stacking energy: -73.623 Base-Backbone interact. energy: 1.187 local terms energy: -90.238476 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.081 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: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -242.353496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.353496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353496 (E_RNA) where: Base-Base interactions energy: -155.631 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.032 local terms energy: -86.691082 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -249.323675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.323675 (E_RNA) where: Base-Base interactions energy: -160.087 where: short stacking energy: -77.554 Base-Backbone interact. energy: 0.173 local terms energy: -89.409093 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -176.391756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.391756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.391756 (E_RNA) where: Base-Base interactions energy: -101.018 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.887 local terms energy: -74.486281 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -15.228 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -123.852928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.852928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.852928 (E_RNA) where: Base-Base interactions energy: -74.619 where: short stacking energy: -29.500 Base-Backbone interact. energy: -0.185 local terms energy: -49.048827 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: 6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -107.702016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.702016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.702016 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.155 local terms energy: -64.823435 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -6.243 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -88.512831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.512831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.512831 (E_RNA) where: Base-Base interactions energy: -22.905 where: short stacking energy: -19.672 Base-Backbone interact. energy: -0.125 local terms energy: -65.482784 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -12.842 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -81.468477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.468477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.468477 (E_RNA) where: Base-Base interactions energy: -23.799 where: short stacking energy: -21.457 Base-Backbone interact. energy: -0.172 local terms energy: -57.498016 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -1.652 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -81.151518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.151518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.151518 (E_RNA) where: Base-Base interactions energy: -27.807 where: short stacking energy: -23.775 Base-Backbone interact. energy: -0.202 local terms energy: -53.142321 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -259.855843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.855843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.855843 (E_RNA) where: Base-Base interactions energy: -164.862 where: short stacking energy: -79.117 Base-Backbone interact. energy: -0.003 local terms energy: -94.991643 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.244 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -252.408125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.408125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.408125 (E_RNA) where: Base-Base interactions energy: -160.435 where: short stacking energy: -80.125 Base-Backbone interact. energy: -0.054 local terms energy: -91.918290 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -23.656 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -250.312272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.312272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.312272 (E_RNA) where: Base-Base interactions energy: -161.028 where: short stacking energy: -69.450 Base-Backbone interact. energy: -0.032 local terms energy: -89.251800 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -27.101 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -235.949995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.949995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.949995 (E_RNA) where: Base-Base interactions energy: -154.228 where: short stacking energy: -73.556 Base-Backbone interact. energy: -0.076 local terms energy: -81.646022 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -20.089 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -150.519424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.519424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.519424 (E_RNA) where: Base-Base interactions energy: -82.106 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.124 local terms energy: -68.289329 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -9.485 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -137.994939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.994939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.994939 (E_RNA) where: Base-Base interactions energy: -75.005 where: short stacking energy: -31.983 Base-Backbone interact. energy: -0.249 local terms energy: -62.740848 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -109.670497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.670497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.670497 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -31.697 Base-Backbone interact. energy: 0.658 local terms energy: -56.067745 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -5.360 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -83.976158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.976158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.976158 (E_RNA) where: Base-Base interactions energy: -29.259 where: short stacking energy: -28.539 Base-Backbone interact. energy: -1.570 local terms energy: -53.146460 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -10.886 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -80.807562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.807562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.807562 (E_RNA) where: Base-Base interactions energy: -25.165 where: short stacking energy: -22.403 Base-Backbone interact. energy: 1.076 local terms energy: -56.717828 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -81.284130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.284130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.284130 (E_RNA) where: Base-Base interactions energy: -28.124 where: short stacking energy: -25.089 Base-Backbone interact. energy: -0.131 local terms energy: -53.029158 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: 2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -254.642840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.642840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.642840 (E_RNA) where: Base-Base interactions energy: -169.087 where: short stacking energy: -80.346 Base-Backbone interact. energy: -0.046 local terms energy: -85.509859 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -9.239 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -262.715848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.715848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.715848 (E_RNA) where: Base-Base interactions energy: -172.396 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.001 local terms energy: -90.318756 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -237.775477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.775477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.775477 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.124 local terms energy: -87.967256 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -226.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.837629 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.309 local terms energy: -75.188143 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -169.823622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.823622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.823622 (E_RNA) where: Base-Base interactions energy: -105.740 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.688 local terms energy: -63.395413 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -94.135970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.135970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.135970 (E_RNA) where: Base-Base interactions energy: -37.940 where: short stacking energy: -34.303 Base-Backbone interact. energy: -0.249 local terms energy: -55.946950 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -7.159 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -111.780854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.780854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.780854 (E_RNA) where: Base-Base interactions energy: -53.674 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.136 local terms energy: -57.971148 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -94.607029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.607029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.607029 (E_RNA) where: Base-Base interactions energy: -33.231 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.920 local terms energy: -60.455848 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: 5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -88.059031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.059031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.059031 (E_RNA) where: Base-Base interactions energy: -31.625 where: short stacking energy: -18.579 Base-Backbone interact. energy: 0.323 local terms energy: -56.757008 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -81.581740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.581740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.581740 (E_RNA) where: Base-Base interactions energy: -24.844 where: short stacking energy: -24.844 Base-Backbone interact. energy: -0.283 local terms energy: -56.454167 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -258.671982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.671982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.671982 (E_RNA) where: Base-Base interactions energy: -165.703 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.144 local terms energy: -92.825716 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -242.917732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.917732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917732 (E_RNA) where: Base-Base interactions energy: -157.791 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.170 local terms energy: -84.956622 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -240.856522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.856522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.856522 (E_RNA) where: Base-Base interactions energy: -163.059 where: short stacking energy: -64.802 Base-Backbone interact. energy: -0.149 local terms energy: -77.648511 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -16.944 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: 471 Temperature: 1.050000 Total energy: -235.680479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.680479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.680479 (E_RNA) where: Base-Base interactions energy: -153.069 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.436 local terms energy: -82.174661 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -173.422096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.422096 (E_RNA) where: Base-Base interactions energy: -99.518 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.142 local terms energy: -73.762140 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -12.525 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -111.942606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.942606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.942606 (E_RNA) where: Base-Base interactions energy: -52.590 where: short stacking energy: -23.909 Base-Backbone interact. energy: -0.230 local terms energy: -59.122736 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -9.286 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -4.736 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -95.977330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.977330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.977330 (E_RNA) where: Base-Base interactions energy: -35.584 where: short stacking energy: -35.584 Base-Backbone interact. energy: -0.039 local terms energy: -60.354541 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -87.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.001109 (E_RNA) where: Base-Base interactions energy: -24.897 where: short stacking energy: -24.736 Base-Backbone interact. energy: -0.233 local terms energy: -61.870844 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -80.708194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.708194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.708194 (E_RNA) where: Base-Base interactions energy: -22.477 where: short stacking energy: -12.805 Base-Backbone interact. energy: -0.373 local terms energy: -57.858224 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -6.129 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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -93.627350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.627350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.627350 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -30.158 Base-Backbone interact. energy: -0.259 local terms energy: -56.413497 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -5.776 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -242.662428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.662428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.662428 (E_RNA) where: Base-Base interactions energy: -162.562 where: short stacking energy: -71.709 Base-Backbone interact. energy: -0.002 local terms energy: -80.098248 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -19.841 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -243.428939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.428939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.428939 (E_RNA) where: Base-Base interactions energy: -159.653 where: short stacking energy: -76.897 Base-Backbone interact. energy: -0.137 local terms energy: -83.639722 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -258.031957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.031957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.031957 (E_RNA) where: Base-Base interactions energy: -168.526 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.025 local terms energy: -89.480820 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -24.244 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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -219.249266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.249266 (E_RNA) where: Base-Base interactions energy: -138.631 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.756 local terms energy: -79.862770 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -148.059522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.059522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.059522 (E_RNA) where: Base-Base interactions energy: -78.810 where: short stacking energy: -43.497 Base-Backbone interact. energy: -0.386 local terms energy: -68.863060 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -8.631 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: 472 Temperature: 1.150000 Total energy: -109.388689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.388689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.388689 (E_RNA) where: Base-Base interactions energy: -51.115 where: short stacking energy: -25.338 Base-Backbone interact. energy: -0.792 local terms energy: -57.481440 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -7.994 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -98.006049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.006049 (E_RNA) where: Base-Base interactions energy: -35.846 where: short stacking energy: -21.925 Base-Backbone interact. energy: 1.867 local terms energy: -64.027147 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -111.161475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.161475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.161475 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -34.793 Base-Backbone interact. energy: 2.188 local terms energy: -66.124049 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -7.089 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -80.603356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.603356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.603356 (E_RNA) where: Base-Base interactions energy: -24.810 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.200 local terms energy: -55.593775 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -75.936116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.936116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.936116 (E_RNA) where: Base-Base interactions energy: -25.001 where: short stacking energy: -25.001 Base-Backbone interact. energy: 0.441 local terms energy: -51.375402 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -256.068168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.068168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.068168 (E_RNA) where: Base-Base interactions energy: -160.821 where: short stacking energy: -79.014 Base-Backbone interact. energy: -0.010 local terms energy: -95.236892 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.101 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -252.936101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.936101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.936101 (E_RNA) where: Base-Base interactions energy: -158.983 where: short stacking energy: -74.351 Base-Backbone interact. energy: -0.007 local terms energy: -93.945392 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -234.898446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.898446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.898446 (E_RNA) where: Base-Base interactions energy: -155.024 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.169 local terms energy: -79.705052 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -240.906644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.906644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.906644 (E_RNA) where: Base-Base interactions energy: -152.552 where: short stacking energy: -72.612 Base-Backbone interact. energy: -0.000 local terms energy: -88.354294 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -24.522 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: 473 Temperature: 1.100000 Total energy: -189.282315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.282315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.282315 (E_RNA) where: Base-Base interactions energy: -114.497 where: short stacking energy: -48.803 Base-Backbone interact. energy: -0.221 local terms energy: -74.563961 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -18.406 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -94.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.693010 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.222 local terms energy: -57.954612 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -123.174915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.174915 (E_RNA) where: Base-Base interactions energy: -65.169 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.522 local terms energy: -57.483414 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -93.316576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.316576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.316576 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -28.039 Base-Backbone interact. energy: -0.210 local terms energy: -58.792979 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -2.135 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -94.333912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.333912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.333912 (E_RNA) where: Base-Base interactions energy: -32.704 where: short stacking energy: -18.907 Base-Backbone interact. energy: -0.317 local terms energy: -61.313177 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -81.898233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.898233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.898233 (E_RNA) where: Base-Base interactions energy: -25.101 where: short stacking energy: -9.997 Base-Backbone interact. energy: -0.082 local terms energy: -56.715340 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: 1.239 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -252.465211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.465211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.465211 (E_RNA) where: Base-Base interactions energy: -163.486 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.435 local terms energy: -88.544956 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.299 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -243.644249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.644249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.644249 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.013 local terms energy: -88.750809 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -237.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.399745 (E_RNA) where: Base-Base interactions energy: -152.629 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.265 local terms energy: -84.505946 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -14.247 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -230.499051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.499051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.499051 (E_RNA) where: Base-Base interactions energy: -149.123 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.139 local terms energy: -81.236693 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -19.376 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -190.439906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.439906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.439906 (E_RNA) where: Base-Base interactions energy: -112.581 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.007 local terms energy: -77.852155 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -101.411738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.411738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.411738 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -29.065 Base-Backbone interact. energy: -0.298 local terms energy: -67.118699 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -92.164583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.164583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.164583 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -34.012 Base-Backbone interact. energy: -0.797 local terms energy: -57.355536 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -96.363142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.363142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.363142 (E_RNA) where: Base-Base interactions energy: -52.772 where: short stacking energy: -23.977 Base-Backbone interact. energy: 2.036 local terms energy: -45.626389 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: 2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -79.544060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.544060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.544060 (E_RNA) where: Base-Base interactions energy: -36.935 where: short stacking energy: -15.365 Base-Backbone interact. energy: -0.527 local terms energy: -42.082083 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -90.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.145629 (E_RNA) where: Base-Base interactions energy: -34.751 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.194 local terms energy: -55.200682 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -253.043273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.043273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.043273 (E_RNA) where: Base-Base interactions energy: -162.216 where: short stacking energy: -77.090 Base-Backbone interact. energy: 0.160 local terms energy: -90.987409 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -23.802 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -239.120796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.120796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.120796 (E_RNA) where: Base-Base interactions energy: -152.326 where: short stacking energy: -71.923 Base-Backbone interact. energy: -0.182 local terms energy: -86.613157 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -20.214 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -250.312270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.312270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.312270 (E_RNA) where: Base-Base interactions energy: -167.398 where: short stacking energy: -81.050 Base-Backbone interact. energy: -0.020 local terms energy: -82.894761 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -238.092535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.092535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.092535 (E_RNA) where: Base-Base interactions energy: -156.255 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.018 local terms energy: -81.819791 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -195.060597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.060597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.060597 (E_RNA) where: Base-Base interactions energy: -120.476 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.692 local terms energy: -73.892882 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -101.693341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.693341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.693341 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -32.967 Base-Backbone interact. energy: 0.236 local terms energy: -61.068219 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -100.975517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.975517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.975517 (E_RNA) where: Base-Base interactions energy: -34.447 where: short stacking energy: -22.781 Base-Backbone interact. energy: -0.421 local terms energy: -66.107750 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -89.728990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.728990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.728990 (E_RNA) where: Base-Base interactions energy: -24.207 where: short stacking energy: -23.990 Base-Backbone interact. energy: 0.902 local terms energy: -66.423405 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -86.896017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.896017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.896017 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -30.083 Base-Backbone interact. energy: -0.290 local terms energy: -55.827772 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -5.703 flat angles P-C4'-P energy: -9.309 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -76.761919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.761919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.761919 (E_RNA) where: Base-Base interactions energy: -22.180 where: short stacking energy: -21.894 Base-Backbone interact. energy: -0.770 local terms energy: -53.811645 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -244.593636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.593636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.593636 (E_RNA) where: Base-Base interactions energy: -157.426 where: short stacking energy: -75.059 Base-Backbone interact. energy: -0.048 local terms energy: -87.120425 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.807 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -252.688656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.688656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.688656 (E_RNA) where: Base-Base interactions energy: -167.896 where: short stacking energy: -76.720 Base-Backbone interact. energy: -0.475 local terms energy: -84.317743 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -237.563296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.563296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.563296 (E_RNA) where: Base-Base interactions energy: -156.708 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.060 local terms energy: -80.795074 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -244.268201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.268201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.268201 (E_RNA) where: Base-Base interactions energy: -164.075 where: short stacking energy: -76.426 Base-Backbone interact. energy: -0.038 local terms energy: -80.155018 where: bonds (distance) C4'-P energy: -6.633 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -11.630 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -192.390474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.390474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.390474 (E_RNA) where: Base-Base interactions energy: -108.447 where: short stacking energy: -46.488 Base-Backbone interact. energy: -0.310 local terms energy: -83.633322 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -114.362247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.362247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.362247 (E_RNA) where: Base-Base interactions energy: -54.391 where: short stacking energy: -44.899 Base-Backbone interact. energy: -0.768 local terms energy: -59.203421 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -7.975 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: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -115.899012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.899012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.899012 (E_RNA) where: Base-Base interactions energy: -51.528 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.431 local terms energy: -63.939167 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -88.958082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.958082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.958082 (E_RNA) where: Base-Base interactions energy: -32.993 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.039 local terms energy: -55.925772 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -84.877932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.877932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.877932 (E_RNA) where: Base-Base interactions energy: -29.624 where: short stacking energy: -23.084 Base-Backbone interact. energy: -0.021 local terms energy: -55.232794 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -8.129 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: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -86.474329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.474329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.474329 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -21.901 Base-Backbone interact. energy: -0.392 local terms energy: -54.976877 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -256.161346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.161346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.161346 (E_RNA) where: Base-Base interactions energy: -165.421 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.214 local terms energy: -90.526344 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -23.244 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -252.185662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.185662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.185662 (E_RNA) where: Base-Base interactions energy: -164.822 where: short stacking energy: -74.300 Base-Backbone interact. energy: 0.530 local terms energy: -87.894200 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -246.830263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.830263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.830263 (E_RNA) where: Base-Base interactions energy: -156.570 where: short stacking energy: -76.030 Base-Backbone interact. energy: -0.058 local terms energy: -90.202369 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -10.935 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: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -200.314871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.314871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.314871 (E_RNA) where: Base-Base interactions energy: -121.604 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.108 local terms energy: -78.602706 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -235.667562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.667562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.667562 (E_RNA) where: Base-Base interactions energy: -151.340 where: short stacking energy: -74.785 Base-Backbone interact. energy: -0.028 local terms energy: -84.300009 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -117.263250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.263250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.263250 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -44.159 Base-Backbone interact. energy: -0.558 local terms energy: -70.607701 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -92.407216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.407216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.407216 (E_RNA) where: Base-Base interactions energy: -36.379 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.207 local terms energy: -55.821602 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -101.853766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.853766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.853766 (E_RNA) where: Base-Base interactions energy: -38.378 where: short stacking energy: -37.906 Base-Backbone interact. energy: 0.067 local terms energy: -63.542589 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -9.481 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -89.230613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.230613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.230613 (E_RNA) where: Base-Base interactions energy: -28.754 where: short stacking energy: -28.725 Base-Backbone interact. energy: 0.479 local terms energy: -60.956130 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -2.274 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -83.070299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.070299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.070299 (E_RNA) where: Base-Base interactions energy: -25.066 where: short stacking energy: -20.503 Base-Backbone interact. energy: -0.017 local terms energy: -57.987589 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -248.175553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.175553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.175553 (E_RNA) where: Base-Base interactions energy: -160.271 where: short stacking energy: -74.481 Base-Backbone interact. energy: 0.048 local terms energy: -87.952567 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -20.247 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: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -243.102614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.102614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.102614 (E_RNA) where: Base-Base interactions energy: -161.416 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.355 local terms energy: -81.331644 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -246.750075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.750075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.750075 (E_RNA) where: Base-Base interactions energy: -158.750 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.029 local terms energy: -87.971373 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -200.667922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.667922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667922 (E_RNA) where: Base-Base interactions energy: -121.869 where: short stacking energy: -58.529 Base-Backbone interact. energy: -0.162 local terms energy: -78.637353 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -17.823 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -231.285203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.285203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.285203 (E_RNA) where: Base-Base interactions energy: -147.947 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.119 local terms energy: -83.219435 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -130.416683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.416683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.416683 (E_RNA) where: Base-Base interactions energy: -60.138 where: short stacking energy: -49.245 Base-Backbone interact. energy: -0.195 local terms energy: -70.083636 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -6.230 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -102.862485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.862485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.862485 (E_RNA) where: Base-Base interactions energy: -46.283 where: short stacking energy: -25.719 Base-Backbone interact. energy: 1.667 local terms energy: -58.245899 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -2.043 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: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -93.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.743581 (E_RNA) where: Base-Base interactions energy: -28.207 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.323 local terms energy: -65.213655 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -87.792619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.792619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.792619 (E_RNA) where: Base-Base interactions energy: -34.786 where: short stacking energy: -17.586 Base-Backbone interact. energy: -0.147 local terms energy: -52.859503 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -6.988 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -2.820 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -82.550321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.550321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.550321 (E_RNA) where: Base-Base interactions energy: -38.281 where: short stacking energy: -22.973 Base-Backbone interact. energy: -0.079 local terms energy: -44.190471 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: 3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -245.703727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.703727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.703727 (E_RNA) where: Base-Base interactions energy: -154.274 where: short stacking energy: -69.202 Base-Backbone interact. energy: 1.695 local terms energy: -93.124661 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -24.355 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -247.764098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.764098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.764098 (E_RNA) where: Base-Base interactions energy: -157.325 where: short stacking energy: -76.685 Base-Backbone interact. energy: -0.036 local terms energy: -90.403317 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.448 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: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -227.392733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.392733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.392733 (E_RNA) where: Base-Base interactions energy: -149.644 where: short stacking energy: -64.500 Base-Backbone interact. energy: 0.574 local terms energy: -78.322641 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -14.732 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -233.869842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.869842 (E_RNA) where: Base-Base interactions energy: -149.562 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.017 local terms energy: -84.291189 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -22.309 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: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -182.181331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.181331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.181331 (E_RNA) where: Base-Base interactions energy: -110.878 where: short stacking energy: -45.539 Base-Backbone interact. energy: -0.118 local terms energy: -71.184999 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -103.265272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.265272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.265272 (E_RNA) where: Base-Base interactions energy: -36.463 where: short stacking energy: -32.813 Base-Backbone interact. energy: -0.202 local terms energy: -66.600531 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -114.140855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.140855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.140855 (E_RNA) where: Base-Base interactions energy: -54.562 where: short stacking energy: -41.026 Base-Backbone interact. energy: -0.087 local terms energy: -59.491484 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -2.293 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -97.564749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.564749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.564749 (E_RNA) where: Base-Base interactions energy: -41.619 where: short stacking energy: -35.382 Base-Backbone interact. energy: -0.334 local terms energy: -55.612264 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -85.994744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.994744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.994744 (E_RNA) where: Base-Base interactions energy: -29.384 where: short stacking energy: -21.512 Base-Backbone interact. energy: -0.125 local terms energy: -56.485825 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -83.841240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.841240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.841240 (E_RNA) where: Base-Base interactions energy: -32.598 where: short stacking energy: -18.122 Base-Backbone interact. energy: 0.067 local terms energy: -51.309429 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -10.107 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -256.733361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.733361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.733361 (E_RNA) where: Base-Base interactions energy: -165.934 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.016 local terms energy: -90.784046 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.248 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: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -245.819711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.819711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.819711 (E_RNA) where: Base-Base interactions energy: -157.466 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.075 local terms energy: -88.278092 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -9.959 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: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -239.141660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.141660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.141660 (E_RNA) where: Base-Base interactions energy: -157.772 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.064 local terms energy: -81.305633 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -21.462 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: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -238.050222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.050222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050222 (E_RNA) where: Base-Base interactions energy: -156.984 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.116 local terms energy: -80.949576 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -175.758078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.758078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.758078 (E_RNA) where: Base-Base interactions energy: -103.759 where: short stacking energy: -47.638 Base-Backbone interact. energy: -0.544 local terms energy: -71.455340 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -11.271 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -103.986934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.986934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.986934 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -19.328 Base-Backbone interact. energy: -0.277 local terms energy: -71.013782 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -89.149056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.149056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.149056 (E_RNA) where: Base-Base interactions energy: -27.059 where: short stacking energy: -27.059 Base-Backbone interact. energy: -0.068 local terms energy: -62.021639 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -89.854462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.854462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.854462 (E_RNA) where: Base-Base interactions energy: -44.883 where: short stacking energy: -21.447 Base-Backbone interact. energy: -0.217 local terms energy: -44.754078 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -95.373056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.373056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.373056 (E_RNA) where: Base-Base interactions energy: -44.860 where: short stacking energy: -24.037 Base-Backbone interact. energy: -0.178 local terms energy: -50.334408 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -1.923 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -84.019726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.019726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.019726 (E_RNA) where: Base-Base interactions energy: -31.579 where: short stacking energy: -31.579 Base-Backbone interact. energy: 0.231 local terms energy: -52.672148 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: 3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -256.499465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.499465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.499465 (E_RNA) where: Base-Base interactions energy: -166.508 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.055 local terms energy: -89.937086 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -248.430183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.430183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.430183 (E_RNA) where: Base-Base interactions energy: -155.202 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.027 local terms energy: -93.201322 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -230.446155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.446155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.446155 (E_RNA) where: Base-Base interactions energy: -154.615 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.054 local terms energy: -75.776573 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -239.441153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.441153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.441153 (E_RNA) where: Base-Base interactions energy: -157.483 where: short stacking energy: -63.979 Base-Backbone interact. energy: 0.386 local terms energy: -82.344476 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -154.392845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.392845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.392845 (E_RNA) where: Base-Base interactions energy: -87.704 where: short stacking energy: -45.981 Base-Backbone interact. energy: -0.562 local terms energy: -66.127117 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -12.682 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: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -99.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.528533 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -21.424 Base-Backbone interact. energy: -0.652 local terms energy: -61.243587 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -91.219865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.219865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.219865 (E_RNA) where: Base-Base interactions energy: -33.682 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.460 local terms energy: -57.077899 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -92.792414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.792414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.792414 (E_RNA) where: Base-Base interactions energy: -35.599 where: short stacking energy: -35.599 Base-Backbone interact. energy: -0.011 local terms energy: -57.182736 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -90.408930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.408930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.408930 (E_RNA) where: Base-Base interactions energy: -29.854 where: short stacking energy: -29.029 Base-Backbone interact. energy: -0.368 local terms energy: -60.187440 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -83.612195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.612195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.612195 (E_RNA) where: Base-Base interactions energy: -32.932 where: short stacking energy: -22.770 Base-Backbone interact. energy: -0.102 local terms energy: -50.578855 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -3.356 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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -251.124423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.124423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.124423 (E_RNA) where: Base-Base interactions energy: -164.804 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.001 local terms energy: -86.319685 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -25.724 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -243.987920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.987920 (E_RNA) where: Base-Base interactions energy: -160.451 where: short stacking energy: -77.586 Base-Backbone interact. energy: 0.517 local terms energy: -84.053850 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -22.151 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: 482 Temperature: 1.000000 Total energy: -248.217580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.217580 (E_RNA) where: Base-Base interactions energy: -161.536 where: short stacking energy: -70.634 Base-Backbone interact. energy: 0.109 local terms energy: -86.790220 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -245.877289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.877289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.877289 (E_RNA) where: Base-Base interactions energy: -154.902 where: short stacking energy: -72.887 Base-Backbone interact. energy: -0.012 local terms energy: -90.963511 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -7.885 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -162.474503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.474503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.474503 (E_RNA) where: Base-Base interactions energy: -91.379 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.244 local terms energy: -70.850883 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -110.990079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.990079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.990079 (E_RNA) where: Base-Base interactions energy: -44.726 where: short stacking energy: -44.726 Base-Backbone interact. energy: -0.128 local terms energy: -66.136150 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -94.988438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.988438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.988438 (E_RNA) where: Base-Base interactions energy: -35.734 where: short stacking energy: -34.093 Base-Backbone interact. energy: -0.106 local terms energy: -59.148899 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -98.350183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.350183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.350183 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -37.978 Base-Backbone interact. energy: 0.390 local terms energy: -60.734333 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -7.529 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -83.771065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771065 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -21.392 Base-Backbone interact. energy: -0.253 local terms energy: -45.934350 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -89.561571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.561571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.561571 (E_RNA) where: Base-Base interactions energy: -27.071 where: short stacking energy: -27.071 Base-Backbone interact. energy: 0.820 local terms energy: -63.309675 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -12.279 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -260.196936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.196936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.196936 (E_RNA) where: Base-Base interactions energy: -165.094 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.096 local terms energy: -95.006257 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -13.147 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: 483 Temperature: 0.950000 Total energy: -249.244975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.244975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.244975 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.051 local terms energy: -92.048627 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -12.603 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: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -249.352610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.352610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.352610 (E_RNA) where: Base-Base interactions energy: -157.213 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.724 local terms energy: -91.415409 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -7.288 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -248.564657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.564657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.564657 (E_RNA) where: Base-Base interactions energy: -154.877 where: short stacking energy: -70.248 Base-Backbone interact. energy: 0.547 local terms energy: -94.234273 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -168.657647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.657647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.657647 (E_RNA) where: Base-Base interactions energy: -96.071 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.289 local terms energy: -72.296881 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -107.226751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.226751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.226751 (E_RNA) where: Base-Base interactions energy: -46.044 where: short stacking energy: -30.537 Base-Backbone interact. energy: 0.683 local terms energy: -61.866505 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -7.643 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: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -108.539907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.539907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.539907 (E_RNA) where: Base-Base interactions energy: -47.403 where: short stacking energy: -33.333 Base-Backbone interact. energy: -1.048 local terms energy: -60.088276 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -113.279510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.279510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.279510 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -21.683 Base-Backbone interact. energy: -0.403 local terms energy: -60.211507 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -84.175456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.175456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.175456 (E_RNA) where: Base-Base interactions energy: -28.319 where: short stacking energy: -19.847 Base-Backbone interact. energy: -0.249 local terms energy: -55.607489 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: 3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -86.845710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.845710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.845710 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -20.956 Base-Backbone interact. energy: -0.181 local terms energy: -57.490523 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -240.279221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.279221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.279221 (E_RNA) where: Base-Base interactions energy: -154.369 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.066 local terms energy: -85.843765 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -259.768600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.768600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.768600 (E_RNA) where: Base-Base interactions energy: -165.073 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.002 local terms energy: -94.694481 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -243.178589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.178589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.178589 (E_RNA) where: Base-Base interactions energy: -150.419 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.101 local terms energy: -92.659111 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -22.196 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -241.432849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.432849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.432849 (E_RNA) where: Base-Base interactions energy: -161.625 where: short stacking energy: -76.077 Base-Backbone interact. energy: -0.136 local terms energy: -79.672083 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -153.888269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.888269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.888269 (E_RNA) where: Base-Base interactions energy: -91.296 where: short stacking energy: -42.359 Base-Backbone interact. energy: -0.290 local terms energy: -62.301715 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -105.637324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.637324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.637324 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.048 local terms energy: -63.225892 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -13.785 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -130.804574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.804574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.804574 (E_RNA) where: Base-Base interactions energy: -70.185 where: short stacking energy: -33.576 Base-Backbone interact. energy: -0.315 local terms energy: -60.304537 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -98.584241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.584241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.584241 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -34.080 Base-Backbone interact. energy: -0.272 local terms energy: -55.477736 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -84.493716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.493716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.493716 (E_RNA) where: Base-Base interactions energy: -28.180 where: short stacking energy: -18.894 Base-Backbone interact. energy: -1.049 local terms energy: -55.265301 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: 3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -86.491826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.491826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.491826 (E_RNA) where: Base-Base interactions energy: -34.739 where: short stacking energy: -25.004 Base-Backbone interact. energy: -0.176 local terms energy: -51.577469 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -249.248602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.248602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.248602 (E_RNA) where: Base-Base interactions energy: -160.674 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.004 local terms energy: -88.571184 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -16.775 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -246.195188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.195188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.195188 (E_RNA) where: Base-Base interactions energy: -164.603 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.225 local terms energy: -81.367415 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -248.812010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.812010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.812010 (E_RNA) where: Base-Base interactions energy: -164.783 where: short stacking energy: -73.786 Base-Backbone interact. energy: 0.214 local terms energy: -84.242915 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.748 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -236.549157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.549157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.549157 (E_RNA) where: Base-Base interactions energy: -152.527 where: short stacking energy: -75.205 Base-Backbone interact. energy: -0.454 local terms energy: -83.567854 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -23.975 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -172.669108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.669108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.669108 (E_RNA) where: Base-Base interactions energy: -98.990 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.577 local terms energy: -73.102016 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -135.181632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.181632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.181632 (E_RNA) where: Base-Base interactions energy: -75.362 where: short stacking energy: -27.421 Base-Backbone interact. energy: -0.329 local terms energy: -59.490125 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -90.562672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.562672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.562672 (E_RNA) where: Base-Base interactions energy: -37.383 where: short stacking energy: -29.170 Base-Backbone interact. energy: 0.037 local terms energy: -53.216845 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: 4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -101.244254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.244254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.244254 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.231 local terms energy: -63.381456 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -125.630515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.630515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.630515 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -31.575 Base-Backbone interact. energy: -1.182 local terms energy: -52.734814 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -4.597 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -91.494904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.494904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.494904 (E_RNA) where: Base-Base interactions energy: -33.065 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.279 local terms energy: -58.151397 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -8.476 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -255.343786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.343786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.343786 (E_RNA) where: Base-Base interactions energy: -165.264 where: short stacking energy: -78.208 Base-Backbone interact. energy: -0.061 local terms energy: -90.018820 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -14.000 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: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -248.401696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.401696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.401696 (E_RNA) where: Base-Base interactions energy: -157.471 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.186 local terms energy: -90.744262 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -246.003606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.003606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003606 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -71.260 Base-Backbone interact. energy: 0.593 local terms energy: -84.312912 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -238.623720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.623720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.623720 (E_RNA) where: Base-Base interactions energy: -161.265 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.032 local terms energy: -77.326724 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -9.792 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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -160.213859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.213859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.213859 (E_RNA) where: Base-Base interactions energy: -95.249 where: short stacking energy: -49.555 Base-Backbone interact. energy: -0.119 local terms energy: -64.846126 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -107.656402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.656402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.656402 (E_RNA) where: Base-Base interactions energy: -47.640 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.079 local terms energy: -59.937268 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -100.745063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.745063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.745063 (E_RNA) where: Base-Base interactions energy: -40.691 where: short stacking energy: -28.827 Base-Backbone interact. energy: -1.689 local terms energy: -58.364787 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -93.177840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.177840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.177840 (E_RNA) where: Base-Base interactions energy: -29.407 where: short stacking energy: -26.713 Base-Backbone interact. energy: -0.170 local terms energy: -63.600650 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -94.327610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.327610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.327610 (E_RNA) where: Base-Base interactions energy: -40.185 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.089 local terms energy: -54.053986 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -86.321593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.321593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.321593 (E_RNA) where: Base-Base interactions energy: -29.538 where: short stacking energy: -29.250 Base-Backbone interact. energy: 1.066 local terms energy: -57.849515 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -6.258 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -256.031680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.031680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.031680 (E_RNA) where: Base-Base interactions energy: -165.336 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.001 local terms energy: -90.695298 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.999 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -244.282043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.282043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.282043 (E_RNA) where: Base-Base interactions energy: -164.891 where: short stacking energy: -72.746 Base-Backbone interact. energy: 0.415 local terms energy: -79.806008 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -243.192315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.192315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.192315 (E_RNA) where: Base-Base interactions energy: -157.623 where: short stacking energy: -68.866 Base-Backbone interact. energy: -0.054 local terms energy: -85.515707 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -246.951208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.951208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.951208 (E_RNA) where: Base-Base interactions energy: -163.179 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.008 local terms energy: -83.763986 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -24.903 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: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -154.993512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.993512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.993512 (E_RNA) where: Base-Base interactions energy: -87.887 where: short stacking energy: -47.506 Base-Backbone interact. energy: 1.635 local terms energy: -68.741570 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -9.933 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -99.133972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.133972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.133972 (E_RNA) where: Base-Base interactions energy: -40.296 where: short stacking energy: -38.160 Base-Backbone interact. energy: 0.418 local terms energy: -59.256142 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -95.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.577617 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.086 local terms energy: -54.273638 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -3.243 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -99.515359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.515359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.515359 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -32.046 Base-Backbone interact. energy: 0.227 local terms energy: -53.107581 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -112.994759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.994759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.994759 (E_RNA) where: Base-Base interactions energy: -63.330 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.331 local terms energy: -49.334256 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -3.809 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -83.752753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.752753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.752753 (E_RNA) where: Base-Base interactions energy: -27.960 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.183 local terms energy: -55.609814 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -253.002551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.002551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.002551 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.117 local terms energy: -83.420814 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -250.780122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.780122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.780122 (E_RNA) where: Base-Base interactions energy: -164.476 where: short stacking energy: -73.180 Base-Backbone interact. energy: -0.679 local terms energy: -85.624704 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.633 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: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -249.482463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.482463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.482463 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -72.387 Base-Backbone interact. energy: -0.003 local terms energy: -90.665139 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -239.447007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.447007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.447007 (E_RNA) where: Base-Base interactions energy: -156.021 where: short stacking energy: -69.423 Base-Backbone interact. energy: 1.313 local terms energy: -84.739245 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -139.178192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.178192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.178192 (E_RNA) where: Base-Base interactions energy: -76.153 where: short stacking energy: -26.239 Base-Backbone interact. energy: -1.407 local terms energy: -61.618149 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -14.911 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: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -115.290264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.290264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.290264 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -29.003 Base-Backbone interact. energy: -0.176 local terms energy: -69.437618 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -7.834 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: 488 Temperature: 1.200000 Total energy: -94.404631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404631 (E_RNA) where: Base-Base interactions energy: -35.467 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.590 local terms energy: -58.347506 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -87.570977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.570977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.570977 (E_RNA) where: Base-Base interactions energy: -25.481 where: short stacking energy: -19.485 Base-Backbone interact. energy: -1.785 local terms energy: -60.305447 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: 4.065 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -93.768520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.768520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.768520 (E_RNA) where: Base-Base interactions energy: -34.908 where: short stacking energy: -27.077 Base-Backbone interact. energy: 1.671 local terms energy: -60.530865 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: 1.134 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -87.632700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.632700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.632700 (E_RNA) where: Base-Base interactions energy: -26.022 where: short stacking energy: -22.390 Base-Backbone interact. energy: -0.450 local terms energy: -61.160517 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -251.550194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.550194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.550194 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.014 local terms energy: -96.201270 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -254.922209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.922209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.922209 (E_RNA) where: Base-Base interactions energy: -163.290 where: short stacking energy: -77.574 Base-Backbone interact. energy: -0.014 local terms energy: -91.617618 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -247.729608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.729608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.729608 (E_RNA) where: Base-Base interactions energy: -163.835 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.018 local terms energy: -83.876697 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -25.538 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -239.671508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.671508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.671508 (E_RNA) where: Base-Base interactions energy: -156.628 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.560 local terms energy: -82.483489 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -161.045007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.045007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.045007 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.127 local terms energy: -67.191298 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -11.742 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: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -113.536495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.536495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.536495 (E_RNA) where: Base-Base interactions energy: -45.033 where: short stacking energy: -37.011 Base-Backbone interact. energy: -0.140 local terms energy: -68.364083 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -96.536182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.536182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.536182 (E_RNA) where: Base-Base interactions energy: -38.200 where: short stacking energy: -33.589 Base-Backbone interact. energy: -0.139 local terms energy: -58.197508 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -6.179 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -98.330978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.330978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.330978 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -34.279 Base-Backbone interact. energy: -0.348 local terms energy: -58.184113 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -90.270915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.270915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.270915 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -26.035 Base-Backbone interact. energy: -1.167 local terms energy: -55.395004 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -92.259613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.259613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.259613 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.195 local terms energy: -54.439611 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -2.413 tors. eta vs tors. theta energy: -6.316 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -259.748688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.748688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.748688 (E_RNA) where: Base-Base interactions energy: -163.916 where: short stacking energy: -79.520 Base-Backbone interact. energy: 0.398 local terms energy: -96.230177 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -249.957039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.957039 (E_RNA) where: Base-Base interactions energy: -163.862 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.083 local terms energy: -86.012269 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -13.421 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -237.926613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.926613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.926613 (E_RNA) where: Base-Base interactions energy: -154.530 where: short stacking energy: -67.465 Base-Backbone interact. energy: -0.125 local terms energy: -83.271611 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -252.459827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.459827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.459827 (E_RNA) where: Base-Base interactions energy: -168.489 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.002 local terms energy: -83.969024 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -141.319918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.319918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.319918 (E_RNA) where: Base-Base interactions energy: -73.172 where: short stacking energy: -49.705 Base-Backbone interact. energy: -0.096 local terms energy: -68.052023 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -108.235457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.235457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.235457 (E_RNA) where: Base-Base interactions energy: -48.460 where: short stacking energy: -34.599 Base-Backbone interact. energy: -0.067 local terms energy: -59.708015 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -9.406 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: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -110.571269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.571269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.571269 (E_RNA) where: Base-Base interactions energy: -55.905 where: short stacking energy: -29.315 Base-Backbone interact. energy: -0.493 local terms energy: -54.173277 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -2.027 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -82.685049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.685049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.685049 (E_RNA) where: Base-Base interactions energy: -28.575 where: short stacking energy: -28.272 Base-Backbone interact. energy: 0.227 local terms energy: -54.337877 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: 1.839 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: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -91.622623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.622623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.622623 (E_RNA) where: Base-Base interactions energy: -22.317 where: short stacking energy: -22.317 Base-Backbone interact. energy: -0.177 local terms energy: -69.128208 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -78.759245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.759245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.759245 (E_RNA) where: Base-Base interactions energy: -15.467 where: short stacking energy: -15.467 Base-Backbone interact. energy: -0.247 local terms energy: -63.045374 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -254.467283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.467283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.467283 (E_RNA) where: Base-Base interactions energy: -167.487 where: short stacking energy: -76.244 Base-Backbone interact. energy: -0.376 local terms energy: -86.604121 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -9.627 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -256.647453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.647453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.647453 (E_RNA) where: Base-Base interactions energy: -162.003 where: short stacking energy: -74.170 Base-Backbone interact. energy: -0.002 local terms energy: -94.641798 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -251.276835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.276835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.276835 (E_RNA) where: Base-Base interactions energy: -165.828 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.400 local terms energy: -85.049656 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.949 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: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -250.006029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.006029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.006029 (E_RNA) where: Base-Base interactions energy: -158.336 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.014 local terms energy: -91.655979 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -15.388 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -147.757746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.757746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.757746 (E_RNA) where: Base-Base interactions energy: -73.781 where: short stacking energy: -47.133 Base-Backbone interact. energy: -0.185 local terms energy: -73.791645 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -11.136 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: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -105.664827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.664827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.664827 (E_RNA) where: Base-Base interactions energy: -44.227 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.238 local terms energy: -61.199528 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -108.091772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.091772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.091772 (E_RNA) where: Base-Base interactions energy: -41.356 where: short stacking energy: -35.617 Base-Backbone interact. energy: 0.125 local terms energy: -66.860657 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -90.486061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.486061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.486061 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: 0.087 local terms energy: -64.795256 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -1.840 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: 491 Temperature: 1.300000 Total energy: -87.424492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.424492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.424492 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -32.854 Base-Backbone interact. energy: -0.072 local terms energy: -54.498311 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -77.668780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.668780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.668780 (E_RNA) where: Base-Base interactions energy: -30.806 where: short stacking energy: -30.806 Base-Backbone interact. energy: -0.055 local terms energy: -46.808141 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -262.338631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.338631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.338631 (E_RNA) where: Base-Base interactions energy: -177.393 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.051 local terms energy: -84.894694 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -247.638753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.638753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.638753 (E_RNA) where: Base-Base interactions energy: -159.832 where: short stacking energy: -64.498 Base-Backbone interact. energy: -0.232 local terms energy: -87.575332 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -11.259 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: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -249.091165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.091165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.091165 (E_RNA) where: Base-Base interactions energy: -155.558 where: short stacking energy: -79.575 Base-Backbone interact. energy: -0.017 local terms energy: -93.516803 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -243.521683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.521683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.521683 (E_RNA) where: Base-Base interactions energy: -154.075 where: short stacking energy: -70.895 Base-Backbone interact. energy: -0.039 local terms energy: -89.407163 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -23.903 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -143.207121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.207121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.207121 (E_RNA) where: Base-Base interactions energy: -80.237 where: short stacking energy: -49.452 Base-Backbone interact. energy: 1.154 local terms energy: -64.124321 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.295 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: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -113.200267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.200267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.200267 (E_RNA) where: Base-Base interactions energy: -51.274 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.563 local terms energy: -61.363922 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -94.496802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.496802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.496802 (E_RNA) where: Base-Base interactions energy: -32.678 where: short stacking energy: -32.678 Base-Backbone interact. energy: 1.112 local terms energy: -62.930068 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -101.950334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.950334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.950334 (E_RNA) where: Base-Base interactions energy: -33.175 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.290 local terms energy: -68.485179 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -8.602 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: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -88.662004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.662004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662004 (E_RNA) where: Base-Base interactions energy: -29.433 where: short stacking energy: -25.612 Base-Backbone interact. energy: 1.187 local terms energy: -60.416165 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -6.324 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: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -84.250212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.250212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.250212 (E_RNA) where: Base-Base interactions energy: -22.007 where: short stacking energy: -20.475 Base-Backbone interact. energy: -0.241 local terms energy: -62.002409 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -15.169 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -262.392487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.392487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.392487 (E_RNA) where: Base-Base interactions energy: -169.580 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.073 local terms energy: -92.739504 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -25.555 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -251.385483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.385483 (E_RNA) where: Base-Base interactions energy: -163.868 where: short stacking energy: -70.367 Base-Backbone interact. energy: 1.494 local terms energy: -89.012132 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.780 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: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -234.452285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.452285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.452285 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -64.879 Base-Backbone interact. energy: -0.163 local terms energy: -73.957419 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -16.405 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -249.076403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.076403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.076403 (E_RNA) where: Base-Base interactions energy: -159.717 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.135 local terms energy: -89.223884 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -120.682951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.682951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.682951 (E_RNA) where: Base-Base interactions energy: -57.709 where: short stacking energy: -40.008 Base-Backbone interact. energy: -1.480 local terms energy: -61.494656 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -101.752233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.752233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.752233 (E_RNA) where: Base-Base interactions energy: -44.346 where: short stacking energy: -39.658 Base-Backbone interact. energy: -0.102 local terms energy: -57.303989 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -3.114 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -109.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.858012 (E_RNA) where: Base-Base interactions energy: -45.884 where: short stacking energy: -45.884 Base-Backbone interact. energy: -0.170 local terms energy: -63.803913 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -83.316263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.316263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.316263 (E_RNA) where: Base-Base interactions energy: -29.609 where: short stacking energy: -29.709 Base-Backbone interact. energy: 0.380 local terms energy: -54.087117 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -90.312401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.312401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.312401 (E_RNA) where: Base-Base interactions energy: -32.327 where: short stacking energy: -27.819 Base-Backbone interact. energy: -0.241 local terms energy: -57.744852 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -77.911272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.911272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.911272 (E_RNA) where: Base-Base interactions energy: -23.672 where: short stacking energy: -23.672 Base-Backbone interact. energy: -0.267 local terms energy: -53.972332 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -261.113404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.113404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.113404 (E_RNA) where: Base-Base interactions energy: -169.076 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.117 local terms energy: -91.920262 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.135 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -261.514912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.514912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.514912 (E_RNA) where: Base-Base interactions energy: -168.357 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.004 local terms energy: -93.153350 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -242.403875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.403875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.403875 (E_RNA) where: Base-Base interactions energy: -156.363 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.004 local terms energy: -86.036505 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -21.721 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: 494 Temperature: 1.050000 Total energy: -236.341149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.341149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.341149 (E_RNA) where: Base-Base interactions energy: -147.482 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.066 local terms energy: -88.793092 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -111.816477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.816477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.816477 (E_RNA) where: Base-Base interactions energy: -45.867 where: short stacking energy: -29.330 Base-Backbone interact. energy: -0.424 local terms energy: -65.525810 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -2.768 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -111.773459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.773459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.773459 (E_RNA) where: Base-Base interactions energy: -45.202 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.907 local terms energy: -65.664617 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -96.828148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.828148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.828148 (E_RNA) where: Base-Base interactions energy: -36.102 where: short stacking energy: -36.102 Base-Backbone interact. energy: -0.020 local terms energy: -60.706458 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -6.403 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: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -104.958752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.958752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.958752 (E_RNA) where: Base-Base interactions energy: -58.962 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.218 local terms energy: -45.778425 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -104.106232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.106232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.106232 (E_RNA) where: Base-Base interactions energy: -55.901 where: short stacking energy: -34.543 Base-Backbone interact. energy: 1.629 local terms energy: -49.834115 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -1.275 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: 494 Temperature: 1.350000 Total energy: -89.237384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.237384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.237384 (E_RNA) where: Base-Base interactions energy: -26.589 where: short stacking energy: -23.925 Base-Backbone interact. energy: -0.181 local terms energy: -62.467491 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/test-3dd2222a_01 DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -261.835482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.835482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.835482 (E_RNA) where: Base-Base interactions energy: -174.590 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.070 local terms energy: -87.174978 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -10.149 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -253.407565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.407565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.407565 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.016 local terms energy: -87.518426 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -11.033 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: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -254.447818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.447818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.447818 (E_RNA) where: Base-Base interactions energy: -173.201 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.185 local terms energy: -81.061871 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -229.311016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.311016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.311016 (E_RNA) where: Base-Base interactions energy: -149.929 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.094 local terms energy: -79.288366 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -11.869 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: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -130.127749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.127749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.127749 (E_RNA) where: Base-Base interactions energy: -65.374 where: short stacking energy: -38.491 Base-Backbone interact. energy: -0.357 local terms energy: -64.396644 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -109.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.474722 (E_RNA) where: Base-Base interactions energy: -48.239 where: short stacking energy: -44.244 Base-Backbone interact. energy: -1.350 local terms energy: -59.885761 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -97.452309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.452309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.452309 (E_RNA) where: Base-Base interactions energy: -38.901 where: short stacking energy: -37.962 Base-Backbone interact. energy: -0.184 local terms energy: -58.367431 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -96.000350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.000350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.000350 (E_RNA) where: Base-Base interactions energy: -37.898 where: short stacking energy: -25.932 Base-Backbone interact. energy: -0.353 local terms energy: -57.749361 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -89.523041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.523041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.523041 (E_RNA) where: Base-Base interactions energy: -31.955 where: short stacking energy: -9.573 Base-Backbone interact. energy: -2.639 local terms energy: -54.929167 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: 2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -93.908804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.908804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.908804 (E_RNA) where: Base-Base interactions energy: -36.370 where: short stacking energy: -29.002 Base-Backbone interact. energy: 0.301 local terms energy: -57.839743 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -256.521359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.521359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.521359 (E_RNA) where: Base-Base interactions energy: -168.078 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.080 local terms energy: -88.363468 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -11.666 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -256.596536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.596536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.596536 (E_RNA) where: Base-Base interactions energy: -170.793 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.017 local terms energy: -85.786434 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -244.692187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.692187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.692187 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.043 local terms energy: -89.784042 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -15.498 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: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -231.522767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.522767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.522767 (E_RNA) where: Base-Base interactions energy: -149.856 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.173 local terms energy: -81.493405 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -120.998536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.998536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.998536 (E_RNA) where: Base-Base interactions energy: -65.733 where: short stacking energy: -30.723 Base-Backbone interact. energy: -0.650 local terms energy: -54.615846 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -97.178555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.178555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.178555 (E_RNA) where: Base-Base interactions energy: -33.913 where: short stacking energy: -31.210 Base-Backbone interact. energy: -0.790 local terms energy: -62.475305 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -102.051820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.051820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.051820 (E_RNA) where: Base-Base interactions energy: -46.859 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.239 local terms energy: -54.953376 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -99.033835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.033835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.033835 (E_RNA) where: Base-Base interactions energy: -47.150 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.364 local terms energy: -51.519369 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -88.960904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.960904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.960904 (E_RNA) where: Base-Base interactions energy: -28.754 where: short stacking energy: -28.754 Base-Backbone interact. energy: -0.331 local terms energy: -59.875555 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: 1.497 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -81.866866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.866866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.866866 (E_RNA) where: Base-Base interactions energy: -21.033 where: short stacking energy: -19.182 Base-Backbone interact. energy: -0.307 local terms energy: -60.526726 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -2.154 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -257.199054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.199054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.199054 (E_RNA) where: Base-Base interactions energy: -165.805 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.019 local terms energy: -91.374553 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -13.673 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: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -242.883417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.883417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.883417 (E_RNA) where: Base-Base interactions energy: -155.337 where: short stacking energy: -68.200 Base-Backbone interact. energy: -0.104 local terms energy: -87.441594 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.042 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: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -254.497424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.497424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.497424 (E_RNA) where: Base-Base interactions energy: -163.083 where: short stacking energy: -74.500 Base-Backbone interact. energy: -0.352 local terms energy: -91.061537 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -230.413208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413208 (E_RNA) where: Base-Base interactions energy: -159.512 where: short stacking energy: -62.395 Base-Backbone interact. energy: -0.099 local terms energy: -70.802893 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -3.067 tors. eta vs tors. theta energy: -21.747 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: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -110.874204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.874204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.874204 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.136 local terms energy: -65.803640 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -100.915201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.915201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.915201 (E_RNA) where: Base-Base interactions energy: -41.190 where: short stacking energy: -19.638 Base-Backbone interact. energy: -0.755 local terms energy: -58.970388 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -2.980 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -91.679017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.679017 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -29.922 Base-Backbone interact. energy: -0.298 local terms energy: -55.096729 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: 1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -92.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.097386 (E_RNA) where: Base-Base interactions energy: -37.020 where: short stacking energy: -25.945 Base-Backbone interact. energy: 0.824 local terms energy: -55.900533 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -79.973273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.973273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.973273 (E_RNA) where: Base-Base interactions energy: -32.536 where: short stacking energy: -25.570 Base-Backbone interact. energy: 0.518 local terms energy: -47.955752 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -81.792823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.792823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.792823 (E_RNA) where: Base-Base interactions energy: -24.314 where: short stacking energy: -23.556 Base-Backbone interact. energy: -0.208 local terms energy: -57.270811 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -255.881126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881126 (E_RNA) where: Base-Base interactions energy: -163.360 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.053 local terms energy: -92.468220 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -253.050165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.050165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.050165 (E_RNA) where: Base-Base interactions energy: -164.290 where: short stacking energy: -71.140 Base-Backbone interact. energy: 0.302 local terms energy: -89.062111 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -237.913014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.913014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.913014 (E_RNA) where: Base-Base interactions energy: -155.666 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.006 local terms energy: -82.241195 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -9.421 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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -232.779633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.779633 (E_RNA) where: Base-Base interactions energy: -147.686 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.691 local terms energy: -84.402565 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -126.440183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.440183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.440183 (E_RNA) where: Base-Base interactions energy: -61.739 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.077 local terms energy: -64.623433 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -108.385964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.385964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.385964 (E_RNA) where: Base-Base interactions energy: -52.882 where: short stacking energy: -39.136 Base-Backbone interact. energy: -0.041 local terms energy: -55.463406 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -102.673848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.673848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.673848 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -34.725 Base-Backbone interact. energy: -0.333 local terms energy: -60.160836 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -88.341437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.341437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.341437 (E_RNA) where: Base-Base interactions energy: -33.750 where: short stacking energy: -31.339 Base-Backbone interact. energy: -0.340 local terms energy: -54.251012 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -92.270663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.270663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.270663 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.487 local terms energy: -58.813958 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -93.839559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.839559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.839559 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -32.331 Base-Backbone interact. energy: 0.289 local terms energy: -60.776474 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -2.118 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -254.681986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.681986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.681986 (E_RNA) where: Base-Base interactions energy: -161.514 where: short stacking energy: -75.224 Base-Backbone interact. energy: -0.003 local terms energy: -93.165052 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -256.968366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.968366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.968366 (E_RNA) where: Base-Base interactions energy: -166.627 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.009 local terms energy: -90.332559 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -246.858781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.858781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.858781 (E_RNA) where: Base-Base interactions energy: -161.418 where: short stacking energy: -70.618 Base-Backbone interact. energy: -0.002 local terms energy: -85.439289 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -24.083 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: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -241.887027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.887027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.887027 (E_RNA) where: Base-Base interactions energy: -149.862 where: short stacking energy: -67.286 Base-Backbone interact. energy: 0.021 local terms energy: -92.046452 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -15.018 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: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -150.461427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.461427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461427 (E_RNA) where: Base-Base interactions energy: -89.879 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.272 local terms energy: -60.310458 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -104.335626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335626 (E_RNA) where: Base-Base interactions energy: -40.732 where: short stacking energy: -23.128 Base-Backbone interact. energy: -1.561 local terms energy: -62.043000 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -102.429670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.429670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.429670 (E_RNA) where: Base-Base interactions energy: -38.388 where: short stacking energy: -32.682 Base-Backbone interact. energy: 0.266 local terms energy: -64.307733 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -91.119643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.119643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.119643 (E_RNA) where: Base-Base interactions energy: -40.104 where: short stacking energy: -24.453 Base-Backbone interact. energy: -0.973 local terms energy: -50.041997 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -90.084678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.084678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.084678 (E_RNA) where: Base-Base interactions energy: -29.916 where: short stacking energy: -22.441 Base-Backbone interact. energy: -0.078 local terms energy: -60.090877 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -77.600608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.600608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.600608 (E_RNA) where: Base-Base interactions energy: -28.359 where: short stacking energy: -14.760 Base-Backbone interact. energy: -0.730 local terms energy: -48.510848 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -11.986 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -262.395787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.395787 (E_RNA) where: Base-Base interactions energy: -167.748 where: short stacking energy: -78.938 Base-Backbone interact. energy: -0.229 local terms energy: -94.419500 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -241.993242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.993242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.993242 (E_RNA) where: Base-Base interactions energy: -157.102 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.101 local terms energy: -84.789523 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -248.532789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.532789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.532789 (E_RNA) where: Base-Base interactions energy: -151.956 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.006 local terms energy: -96.570334 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -15.166 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: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -239.909078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.909078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.909078 (E_RNA) where: Base-Base interactions energy: -162.215 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.073 local terms energy: -77.621416 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -135.766736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.766736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.766736 (E_RNA) where: Base-Base interactions energy: -70.048 where: short stacking energy: -57.467 Base-Backbone interact. energy: 0.580 local terms energy: -66.298345 where: bonds (distance) C4'-P energy: -6.430 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -11.041 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: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -99.311014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.311014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.311014 (E_RNA) where: Base-Base interactions energy: -41.878 where: short stacking energy: -29.233 Base-Backbone interact. energy: -0.283 local terms energy: -57.149468 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -91.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.720422 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -24.467 Base-Backbone interact. energy: 1.206 local terms energy: -62.349671 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -88.942205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.942205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.942205 (E_RNA) where: Base-Base interactions energy: -25.218 where: short stacking energy: -24.364 Base-Backbone interact. energy: 0.914 local terms energy: -64.638361 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -91.999608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.999608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.999608 (E_RNA) where: Base-Base interactions energy: -31.746 where: short stacking energy: -32.646 Base-Backbone interact. energy: 0.469 local terms energy: -60.722694 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -77.990592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.990592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.990592 (E_RNA) where: Base-Base interactions energy: -25.099 where: short stacking energy: -16.025 Base-Backbone interact. energy: 0.242 local terms energy: -53.133576 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 1.231 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)